CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195461_s0_p0_t1 (2538183)

Formula C₄₂H₈₆N₁₁O

MW 761.21

InChIKey QXPSLCVGIINWEI-SXSADLNHNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 140

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 142

Rotat_Bonds 39

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 1

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.94

logP 10.6112

PSA 209.25

MR 234.517

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 427.11691

PM7_Total_Energy_ev -8642.67882

PM7_Electronic_Energy_ev -106059.05948

PM7_Dipole_Debye 17.18661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.195

PM7_LUMO_Energy_ev -5.694

PM7_COSMO_Area_square_ang 914.44

PM7_COSMO_Volue_cubic_ang 1095.61

PM7_Electron_Affinity_ev 5.694

PM7_Ionization_Energy_ev 13.195

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -9.4445

PM7_Electronigativity_ev 9.4445

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 11.89155849220104

OPENEYE_Name (~{E})-[amino-[8-[6-[[(~{E})-amino(cyclopropylmethyliminio)methyl]amino]hexyl-[6-[[(~{E})-amino(cyclopropylmethyliminio)methyl]amino]hexyl-hexyl-carbamoyl]amino]octylamino]methylene]-(cyclopropylmethyl)ammonium

SMILES C(=[NH+]CC1CC1)(N)NCCCCCCCCN(C(=O)N(CCCCCC)CCCCCCNC(=[NH+]CC2CC2)N)CCCCCCNC(=[NH+]CC3CC3)N

Canonical_SMILES CCCCCCN(C(=O)N(CCCCCCN/C(=[NH]/CC1CC1)/N)CCCCCCCCN/C(=[NH]/CC1CC1)/N)CCCCCCN/C(=[NH]/CC1CC1)/N

InChI 1/C42H83N11O/c1-2-3-4-16-29-52(31-18-11-8-14-27-47-40(44)50-34-37-22-23-37)42(54)53(32-19-12-9-15-28-48-41(45)51-35-38-24-25-38)30-17-10-6-5-7-13-26-46-39(43)49-33-36-20-21-36/h36-38H,2-35H2,1H3,(H3,43,46,49)(H3,44,47,50)(H3,45,48,51)/p+3/fC42H86N11O/h46-51H,43-45H2/q+3

InChI_3D 1S/C42H86N11O/c1-2-3-4-16-29-52(31-18-11-8-14-27-47-40(44)50-34-37-22-23-37)42(54)53(32-19-12-9-15-28-48-41(45)51-35-38-24-25-38)30-17-10-6-5-7-13-26-46-39(43)49-33-36-20-21-36/h36-38,46-51H,2-35,43-45H2,1H3/b49-39+,50-40+,51-41+

AuxInfo 1/1/N:14,18,19,22,20,21,23,25,26,24,27,28,29,30,31,32,33,34,35,5,6,7,8,9,10,36,37,38,39,40,41,42,15,16,17,11,12,13,1,2,3,4,43,44,45,46,47,48,51,52,53,49,50,54/E:(20,21)(22,23)(24,25)/F:m/E:m/rA:140nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;s9;s5s6;s7s8;s9s10;;s11;s12;s13;s14;s18;;s20;s19;s20;s21;;;s25;s26;s23;s25;s26;s22;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;s1;s2;s3;s1s36;s2s37;s3s38;s4s39s41;s4s40s42;w1s15;w2s16;w3s17;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s51;s52;s53;/rC:-.8593,3.1381,0;8.53,16.8791,0;5.8287,1.5265,0;4.7172,9.6361,0;;1,0,0;5.617,19.4626,0;5.9583,20.4026,0;8.8805,-.8915,0;9.7465,-.3915,0;.5,.8682,0;6.6037,19.6363,0;8.8794,.1104,0;-1.5344,11.6154,0;-.2663,1.5107,0;7.2028,17.992,0;7.1559,.4137,0;-.5495,11.4421,0;.4353,11.2688,0;.7735,7.4199,0;.9468,8.4048,0;1.4202,11.0955,0;.6002,6.4351,0;1.1201,9.3897,0;6.9449,13.6407,0;5.4441,5.1115,0;6.3024,12.8745,0;5.1018,6.0511,0;.4269,5.4502,0;7.5874,14.407,0;5.7865,4.172,0;2.4051,10.9222,0;2.1049,9.2164,0;5.6598,12.1082,0;4.7594,6.9907,0;.2536,4.4653,0;8.2299,15.1733,0;6.1288,3.2324,0;3.39,10.7489,0;3.0898,9.0431,0;5.0173,11.3419,0;4.417,7.9302,0;-1.6255,3.7806,0;9.1725,17.6454,0;4.8438,1.6998,0;.0803,3.4805,0;8.8724,15.9396,0;6.4712,2.2928,0;4.3748,10.5756,0;4.0747,8.8698,0;-1.0326,2.1532,0;7.5452,17.0524,0;6.171,.587,0;5.7021,9.4628,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;5.1245,19.5493,0;5.617,18.9626,0;6.2791,20.7861,0;5.525,20.6521,0;9.0517,-1.3613,0;8.3882,-.9786,0;10.0682,-.0087,0;10.0678,-.7746,0;.8831,1.1895,0;7.0364,19.8867,0;9.0506,.5802,0;-1.621,11.123,0;-1.4478,12.1078,0;-2.0268,11.702,0;-.5875,1.1276,0;.055,1.8938,0;6.733,17.8208,0;7.6726,18.1632,0;7.0693,-.0788,0;7.2426,.9061,0;-.4629,11.9345,0;-.6362,10.9497,0;.522,11.7612,0;.3487,10.7764,0;.281,7.5066,0;1.2659,7.3333,0;1.4392,8.3182,0;.4543,8.4915,0;1.5069,11.588,0;1.3336,10.6031,0;.1077,6.5217,0;1.0926,6.3484,0;1.2067,9.8821,0;.6276,9.4763,0;6.5617,13.962,0;7.328,13.3195,0;4.9743,4.9403,0;5.9139,5.2827,0;6.6855,12.5532,0;5.9192,13.1957,0;5.5715,6.2223,0;4.632,5.8799,0;-.0655,5.5368,0;.9193,5.3635,0;7.2042,14.7283,0;7.9705,14.0858,0;5.3167,4.0008,0;6.2563,4.3431,0;2.4917,11.4147,0;2.3184,10.4298,0;2.0183,8.7239,0;2.1916,9.7088,0;6.043,11.7869,0;5.2767,12.4295,0;5.2292,7.1618,0;4.2896,6.8195,0;-.2388,4.552,0;.746,4.3787,0;7.8467,15.4946,0;8.613,14.852,0;5.659,3.0612,0;6.5986,3.4036,0;3.4766,11.2414,0;3.3033,10.2565,0;3.0032,8.5507,0;3.1764,9.5355,0;5.4005,11.0207,0;4.6342,11.6632,0;4.8868,8.1014,0;3.9472,7.759,0;-2.0953,3.6094,0;-1.5389,4.273,0;9.0014,18.1152,0;9.665,17.5588,0;4.5226,1.3167,0;4.6726,2.1696,0;.4634,3.1592,0;9.3648,15.8529,0;6.9636,2.2062,0;-1.5023,1.982,0;7.2239,16.6693,0;5.8498,.2038,0;

Duplicates CHEMBL5195461_s0_p0_t1;CHEMBL5195461_s0_p7_t0;CHEMBL5195461_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195461_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195461_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195461_s0_p0_t1.sdf

Formula	C₄₂H₈₆N₁₁O
MW	761.21
InChIKey	QXPSLCVGIINWEI-SXSADLNHNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	140
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	142
Rotat_Bonds	39
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	1
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.94
logP	10.6112
PSA	209.25
MR	234.517
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	427.11691
PM7_Total_Energy_ev	-8642.67882
PM7_Electronic_Energy_ev	-106059.05948
PM7_Dipole_Debye	17.18661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.195
PM7_LUMO_Energy_ev	-5.694
PM7_COSMO_Area_square_ang	914.44
PM7_COSMO_Volue_cubic_ang	1095.61
PM7_Electron_Affinity_ev	5.694
PM7_Ionization_Energy_ev	13.195
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-9.4445
PM7_Electronigativity_ev	9.4445
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	11.89155849220104
OPENEYE_Name	(~{E})-[amino-[8-[6-[[(~{E})-amino(cyclopropylmethyliminio)methyl]amino]hexyl-[6-[[(~{E})-amino(cyclopropylmethyliminio)methyl]amino]hexyl-hexyl-carbamoyl]amino]octylamino]methylene]-(cyclopropylmethyl)ammonium
SMILES	C(=[NH+]CC1CC1)(N)NCCCCCCCCN(C(=O)N(CCCCCC)CCCCCCNC(=[NH+]CC2CC2)N)CCCCCCNC(=[NH+]CC3CC3)N
Canonical_SMILES	CCCCCCN(C(=O)N(CCCCCCN/C(=[NH]/CC1CC1)/N)CCCCCCCCN/C(=[NH]/CC1CC1)/N)CCCCCCN/C(=[NH]/CC1CC1)/N
InChI	1/C42H83N11O/c1-2-3-4-16-29-52(31-18-11-8-14-27-47-40(44)50-34-37-22-23-37)42(54)53(32-19-12-9-15-28-48-41(45)51-35-38-24-25-38)30-17-10-6-5-7-13-26-46-39(43)49-33-36-20-21-36/h36-38H,2-35H2,1H3,(H3,43,46,49)(H3,44,47,50)(H3,45,48,51)/p+3/fC42H86N11O/h46-51H,43-45H2/q+3
InChI_3D	1S/C42H86N11O/c1-2-3-4-16-29-52(31-18-11-8-14-27-47-40(44)50-34-37-22-23-37)42(54)53(32-19-12-9-15-28-48-41(45)51-35-38-24-25-38)30-17-10-6-5-7-13-26-46-39(43)49-33-36-20-21-36/h36-38,46-51H,2-35,43-45H2,1H3/b49-39+,50-40+,51-41+
AuxInfo	1/1/N:14,18,19,22,20,21,23,25,26,24,27,28,29,30,31,32,33,34,35,5,6,7,8,9,10,36,37,38,39,40,41,42,15,16,17,11,12,13,1,2,3,4,43,44,45,46,47,48,51,52,53,49,50,54/E:(20,21)(22,23)(24,25)/F:m/E:m/rA:140nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;s9;s5s6;s7s8;s9s10;;s11;s12;s13;s14;s18;;s20;s19;s20;s21;;;s25;s26;s23;s25;s26;s22;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;s1;s2;s3;s1s36;s2s37;s3s38;s4s39s41;s4s40s42;w1s15;w2s16;w3s17;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s51;s52;s53;/rC:-.8593,3.1381,0;8.53,16.8791,0;5.8287,1.5265,0;4.7172,9.6361,0;;1,0,0;5.617,19.4626,0;5.9583,20.4026,0;8.8805,-.8915,0;9.7465,-.3915,0;.5,.8682,0;6.6037,19.6363,0;8.8794,.1104,0;-1.5344,11.6154,0;-.2663,1.5107,0;7.2028,17.992,0;7.1559,.4137,0;-.5495,11.4421,0;.4353,11.2688,0;.7735,7.4199,0;.9468,8.4048,0;1.4202,11.0955,0;.6002,6.4351,0;1.1201,9.3897,0;6.9449,13.6407,0;5.4441,5.1115,0;6.3024,12.8745,0;5.1018,6.0511,0;.4269,5.4502,0;7.5874,14.407,0;5.7865,4.172,0;2.4051,10.9222,0;2.1049,9.2164,0;5.6598,12.1082,0;4.7594,6.9907,0;.2536,4.4653,0;8.2299,15.1733,0;6.1288,3.2324,0;3.39,10.7489,0;3.0898,9.0431,0;5.0173,11.3419,0;4.417,7.9302,0;-1.6255,3.7806,0;9.1725,17.6454,0;4.8438,1.6998,0;.0803,3.4805,0;8.8724,15.9396,0;6.4712,2.2928,0;4.3748,10.5756,0;4.0747,8.8698,0;-1.0326,2.1532,0;7.5452,17.0524,0;6.171,.587,0;5.7021,9.4628,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;5.1245,19.5493,0;5.617,18.9626,0;6.2791,20.7861,0;5.525,20.6521,0;9.0517,-1.3613,0;8.3882,-.9786,0;10.0682,-.0087,0;10.0678,-.7746,0;.8831,1.1895,0;7.0364,19.8867,0;9.0506,.5802,0;-1.621,11.123,0;-1.4478,12.1078,0;-2.0268,11.702,0;-.5875,1.1276,0;.055,1.8938,0;6.733,17.8208,0;7.6726,18.1632,0;7.0693,-.0788,0;7.2426,.9061,0;-.4629,11.9345,0;-.6362,10.9497,0;.522,11.7612,0;.3487,10.7764,0;.281,7.5066,0;1.2659,7.3333,0;1.4392,8.3182,0;.4543,8.4915,0;1.5069,11.588,0;1.3336,10.6031,0;.1077,6.5217,0;1.0926,6.3484,0;1.2067,9.8821,0;.6276,9.4763,0;6.5617,13.962,0;7.328,13.3195,0;4.9743,4.9403,0;5.9139,5.2827,0;6.6855,12.5532,0;5.9192,13.1957,0;5.5715,6.2223,0;4.632,5.8799,0;-.0655,5.5368,0;.9193,5.3635,0;7.2042,14.7283,0;7.9705,14.0858,0;5.3167,4.0008,0;6.2563,4.3431,0;2.4917,11.4147,0;2.3184,10.4298,0;2.0183,8.7239,0;2.1916,9.7088,0;6.043,11.7869,0;5.2767,12.4295,0;5.2292,7.1618,0;4.2896,6.8195,0;-.2388,4.552,0;.746,4.3787,0;7.8467,15.4946,0;8.613,14.852,0;5.659,3.0612,0;6.5986,3.4036,0;3.4766,11.2414,0;3.3033,10.2565,0;3.0032,8.5507,0;3.1764,9.5355,0;5.4005,11.0207,0;4.6342,11.6632,0;4.8868,8.1014,0;3.9472,7.759,0;-2.0953,3.6094,0;-1.5389,4.273,0;9.0014,18.1152,0;9.665,17.5588,0;4.5226,1.3167,0;4.6726,2.1696,0;.4634,3.1592,0;9.3648,15.8529,0;6.9636,2.2062,0;-1.5023,1.982,0;7.2239,16.6693,0;5.8498,.2038,0;
Duplicates	CHEMBL5195461_s0_p0_t1;CHEMBL5195461_s0_p7_t0;CHEMBL5195461_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195461_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195461_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195461_s0_p0_t1.sdf