CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198746_m2_s0_p0_t1 (2541673)

Formula C₂₇H₅₆N₈O

MW 508.79

InChIKey JHLBTMAKYZICSA-NDWHAFJANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 25

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 1

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 2.89

logP 6.988

PSA 170.13

MR 154.181

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.39379

PM7_Total_Energy_ev -5844.98961

PM7_Electronic_Energy_ev -51577.03447

PM7_Dipole_Debye 13.15553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.641

PM7_LUMO_Energy_ev -4.577

PM7_COSMO_Area_square_ang 658.51

PM7_COSMO_Volue_cubic_ang 713.52

PM7_Electron_Affinity_ev 4.577

PM7_Ionization_Energy_ev 11.641

PM7_Energy_Gap_ev 7.064

PM7_Global_Hardness_ev 3.532

PM7_Global_Softness_ev 0.28312570781426954

PM7_Chemical_Potential_ev -8.109

PM7_Electronigativity_ev 8.109

PM7_Back_Donation_Energy_ev -0.883

PM7_Electrophilicity_ev 9.308590175537939

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

SMILES C(=[NH+]CC1CC1)(N)NCCCCCCCCN(C(=O)N)CCCCCCCCNC(=[NH+]CC2CC2)N

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

InChI 1/C27H54N8O/c28-25(33-21-23-13-14-23)31-17-9-5-1-3-7-11-19-35(27(30)36)20-12-8-4-2-6-10-18-32-26(29)34-22-24-15-16-24/h23-24H,1-22H2,(H2,30,36)(H3,28,31,33)(H3,29,32,34)/p+2/fC27H56N8O/h31-34H,28-30H2/q+2

InChI_3D 1S/C27H56N8O/c28-25(33-21-23-13-14-23)31-17-9-5-1-3-7-11-19-35(27(30)36)20-12-8-4-2-6-10-18-32-26(29)34-22-24-15-16-24/h23-24,31-34H,1-22,28-29H2,(H2,30,36)/b33-25+,34-26+

AuxInfo 1/1/N:12,13,14,15,16,17,18,19,20,21,22,23,4,5,6,7,24,25,26,27,10,11,8,9,1,2,3,28,29,30,31,32,34,35,33,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(31,32)(33,34)/gE:(2,3)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s5;s6s7;s8;s9;;;s12;s13;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s2;s3;s1s24;s2s25;s3s26s27;w1s10;w2s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s32;s34;s35;/rC:-1.434,3.62,0;10.2876,15.2649,0;.299,13.4687,0;;1,0,0;12.7056,18.3167,0;12.2056,19.1828,0;.5,.8682,0;11.7037,18.3157,0;-.841,1.9926,0;11.4005,16.5921,0;.1988,7.9018,0;5.7631,14.538,0;.3721,8.8867,0;4.8235,14.1956,0;.0255,6.9169,0;6.7026,14.8803,0;.5454,9.8716,0;3.8839,13.8533,0;-.1478,5.9321,0;7.6422,15.2227,0;.7186,10.8564,0;2.9444,13.5109,0;-.3211,4.9472,0;8.5818,15.565,0;.8919,11.8413,0;2.0048,13.1685,0;-2.2002,4.2625,0;10.1143,14.28,0;-.6406,13.1263,0;-.4944,3.9623,0;9.5213,15.9074,0;1.0652,12.8262,0;-1.6073,2.6351,0;11.2272,15.6073,0;.4722,14.4536,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;13.1754,18.4879,0;12.7928,17.8244,0;11.8228,19.5044,0;12.5888,19.504,0;.8831,1.1895,0;11.234,18.4868,0;-1.1622,1.6095,0;-.5197,2.3757,0;11.8929,16.5055,0;10.9081,16.6788,0;-.2937,7.9885,0;.6912,7.8152,0;5.9343,14.0682,0;5.5919,15.0078,0;.8645,8.8,0;-.1204,8.9733,0;4.6523,14.6654,0;4.9947,13.7258,0;-.467,7.0036,0;.5179,6.8303,0;6.8738,14.4105,0;6.5315,15.3501,0;1.0378,9.7849,0;.0529,9.9582,0;3.7128,14.323,0;4.0551,13.3835,0;-.6403,6.0187,0;.3446,5.8454,0;7.8134,14.7529,0;7.471,15.6925,0;1.2111,10.7698,0;.2262,10.9431,0;2.7732,13.9807,0;3.1155,13.0411,0;-.8135,5.0339,0;.1713,4.8606,0;8.753,15.0953,0;8.4106,16.0348,0;1.3844,11.7547,0;.3995,11.9279,0;1.8336,13.6383,0;2.176,12.6987,0;-2.67,4.0913,0;-2.1136,4.7549,0;10.4975,13.9588,0;9.6445,14.1088,0;-1.0238,13.4476,0;-.7273,12.6339,0;-.1113,3.6411,0;9.608,16.3998,0;-2.077,2.4639,0;11.6103,15.286,0;

Duplicates CHEMBL5198746_m2_s0_p0_t1;CHEMBL5198746_m2_s0_p7_t0;CHEMBL5198746_m2_s0_p7_t1;CHEMBL5222333_s0_p0_t1;CHEMBL5222333_s0_p7_t0;CHEMBL5222333_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t1.sdf

Formula	C₂₇H₅₆N₈O
MW	508.79
InChIKey	JHLBTMAKYZICSA-NDWHAFJANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	25
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	1
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	2.89
logP	6.988
PSA	170.13
MR	154.181
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.39379
PM7_Total_Energy_ev	-5844.98961
PM7_Electronic_Energy_ev	-51577.03447
PM7_Dipole_Debye	13.15553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.641
PM7_LUMO_Energy_ev	-4.577
PM7_COSMO_Area_square_ang	658.51
PM7_COSMO_Volue_cubic_ang	713.52
PM7_Electron_Affinity_ev	4.577
PM7_Ionization_Energy_ev	11.641
PM7_Energy_Gap_ev	7.064
PM7_Global_Hardness_ev	3.532
PM7_Global_Softness_ev	0.28312570781426954
PM7_Chemical_Potential_ev	-8.109
PM7_Electronigativity_ev	8.109
PM7_Back_Donation_Energy_ev	-0.883
PM7_Electrophilicity_ev	9.308590175537939
OPENEYE_Name	(~{E})-[amino-[8-[8-[[(~{E})-amino(cyclopropylmethyliminio)methyl]amino]octyl-carbamoyl-amino]octylamino]methylene]-(cyclopropylmethyl)ammonium
SMILES	C(=[NH+]CC1CC1)(N)NCCCCCCCCN(C(=O)N)CCCCCCCCNC(=[NH+]CC2CC2)N
Canonical_SMILES	NC(=O)N(CCCCCCCCN/C(=[NH]/CC1CC1)/N)CCCCCCCCN/C(=[NH]/CC1CC1)/N
InChI	1/C27H54N8O/c28-25(33-21-23-13-14-23)31-17-9-5-1-3-7-11-19-35(27(30)36)20-12-8-4-2-6-10-18-32-26(29)34-22-24-15-16-24/h23-24H,1-22H2,(H2,30,36)(H3,28,31,33)(H3,29,32,34)/p+2/fC27H56N8O/h31-34H,28-30H2/q+2
InChI_3D	1S/C27H56N8O/c28-25(33-21-23-13-14-23)31-17-9-5-1-3-7-11-19-35(27(30)36)20-12-8-4-2-6-10-18-32-26(29)34-22-24-15-16-24/h23-24,31-34H,1-22,28-29H2,(H2,30,36)/b33-25+,34-26+
AuxInfo	1/1/N:12,13,14,15,16,17,18,19,20,21,22,23,4,5,6,7,24,25,26,27,10,11,8,9,1,2,3,28,29,30,31,32,34,35,33,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(31,32)(33,34)/gE:(2,3)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s4s5;s6s7;s8;s9;;;s12;s13;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s2;s3;s1s24;s2s25;s3s26s27;w1s10;w2s11;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s32;s34;s35;/rC:-1.434,3.62,0;10.2876,15.2649,0;.299,13.4687,0;;1,0,0;12.7056,18.3167,0;12.2056,19.1828,0;.5,.8682,0;11.7037,18.3157,0;-.841,1.9926,0;11.4005,16.5921,0;.1988,7.9018,0;5.7631,14.538,0;.3721,8.8867,0;4.8235,14.1956,0;.0255,6.9169,0;6.7026,14.8803,0;.5454,9.8716,0;3.8839,13.8533,0;-.1478,5.9321,0;7.6422,15.2227,0;.7186,10.8564,0;2.9444,13.5109,0;-.3211,4.9472,0;8.5818,15.565,0;.8919,11.8413,0;2.0048,13.1685,0;-2.2002,4.2625,0;10.1143,14.28,0;-.6406,13.1263,0;-.4944,3.9623,0;9.5213,15.9074,0;1.0652,12.8262,0;-1.6073,2.6351,0;11.2272,15.6073,0;.4722,14.4536,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;13.1754,18.4879,0;12.7928,17.8244,0;11.8228,19.5044,0;12.5888,19.504,0;.8831,1.1895,0;11.234,18.4868,0;-1.1622,1.6095,0;-.5197,2.3757,0;11.8929,16.5055,0;10.9081,16.6788,0;-.2937,7.9885,0;.6912,7.8152,0;5.9343,14.0682,0;5.5919,15.0078,0;.8645,8.8,0;-.1204,8.9733,0;4.6523,14.6654,0;4.9947,13.7258,0;-.467,7.0036,0;.5179,6.8303,0;6.8738,14.4105,0;6.5315,15.3501,0;1.0378,9.7849,0;.0529,9.9582,0;3.7128,14.323,0;4.0551,13.3835,0;-.6403,6.0187,0;.3446,5.8454,0;7.8134,14.7529,0;7.471,15.6925,0;1.2111,10.7698,0;.2262,10.9431,0;2.7732,13.9807,0;3.1155,13.0411,0;-.8135,5.0339,0;.1713,4.8606,0;8.753,15.0953,0;8.4106,16.0348,0;1.3844,11.7547,0;.3995,11.9279,0;1.8336,13.6383,0;2.176,12.6987,0;-2.67,4.0913,0;-2.1136,4.7549,0;10.4975,13.9588,0;9.6445,14.1088,0;-1.0238,13.4476,0;-.7273,12.6339,0;-.1113,3.6411,0;9.608,16.3998,0;-2.077,2.4639,0;11.6103,15.286,0;
Duplicates	CHEMBL5198746_m2_s0_p0_t1;CHEMBL5198746_m2_s0_p7_t0;CHEMBL5198746_m2_s0_p7_t1;CHEMBL5222333_s0_p0_t1;CHEMBL5222333_s0_p7_t0;CHEMBL5222333_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198746_m2_s0_p0_t1.sdf