CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194573_m2_s0_p0_t1 (2537191)

Formula C₃₈H₇₈N₅O

MW 621.07

InChIKey ZHINIGMHJVYRLB-BWPSXKIHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 122

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 122

Rotat_Bonds 35

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 11.83

logP 11.7522

PSA 85.45

MR 199.204

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.39991

PM7_Total_Energy_ev -6943.68505

PM7_Electronic_Energy_ev -78154.43388

PM7_Dipole_Debye 48.45498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.793

PM7_LUMO_Energy_ev -3.802

PM7_COSMO_Area_square_ang 788.49

PM7_COSMO_Volue_cubic_ang 922.21

PM7_Electron_Affinity_ev 3.802

PM7_Ionization_Energy_ev 9.793

PM7_Energy_Gap_ev 5.991

PM7_Global_Hardness_ev 2.9955

PM7_Global_Softness_ev 0.3338340844600234

PM7_Chemical_Potential_ev -6.7975

PM7_Electronigativity_ev 6.7975

PM7_Back_Donation_Energy_ev -0.748875

PM7_Electrophilicity_ev 7.712569896511434

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

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

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

InChI 1/C38H77N5O/c1-4-7-10-13-19-24-31-42(32-25-20-14-11-8-5-2)38(44)43(33-26-21-15-12-9-6-3)34-27-22-17-16-18-23-30-40-37(39)41-35-36-28-29-36/h36H,4-35H2,1-3H3,(H3,39,40,41)/p+1/fC38H78N5O/h40-41H,39H2/q+1

InChI_3D 1S/C38H78N5O/c1-4-7-10-13-19-24-31-42(32-25-20-14-11-8-5-2)38(44)43(33-26-21-15-12-9-6-3)34-27-22-17-16-18-23-30-40-37(39)41-35-36-28-29-36/h36,40-41H,4-35,39H2,1-3H3/b41-37+

AuxInfo 1/1/N:6,7,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,3,4,34,35,36,37,38,9,5,1,2,39,40,43,41,42,44/E:(1,2)(4,5)(7,8)(10,11)(13,14)(19,20)(24,25)(28,29)(31,32)/F:m/E:m/rA:122nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;;;;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s22;s22;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s1;s1s34;s2s35s36;s2s37s38;w1s9;d2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s43;/rC:-1.9721,1.8109,0;-10.7748,-3.2401,0;;1,0,0;.5,.8682,0;-11.3949,-11.7616,0;-4.8808,-6.2715,0;-8.279,3.6274,0;-.2663,1.5107,0;-11.2216,-10.7767,0;-5.2232,-5.3319,0;-8.9215,2.8612,0;-11.0483,-9.7919,0;-5.5656,-4.3923,0;-9.564,2.0949,0;-10.875,-8.807,0;-5.9079,-3.4528,0;-10.2066,1.3286,0;-10.7017,-7.8221,0;-6.2503,-2.5132,0;-10.8491,.5623,0;-5.9037,-.5434,0;-6.8433,-.8858,0;-4.9641,-.2011,0;-10.5284,-6.8372,0;-7.1898,-2.8556,0;-11.4916,-.204,0;-7.7828,-1.2282,0;-4.0246,.1413,0;-10.3551,-5.8524,0;-8.1294,-3.1979,0;-12.1341,-.9702,0;-8.7224,-1.5705,0;-3.085,.4836,0;-10.1818,-4.8675,0;-9.069,-3.5403,0;-11.3678,-1.6127,0;-9.662,-1.9129,0;-2.7384,2.4534,0;-2.1454,.826,0;-10.0085,-3.8826,0;-10.6015,-2.2552,0;-1.0326,2.1532,0;-11.7144,-3.5825,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-11.8873,-11.6749,0;-10.9025,-11.8482,0;-11.4815,-12.254,0;-5.3506,-6.4426,0;-4.4111,-6.1003,0;-4.7097,-6.7413,0;-8.6622,3.9487,0;-7.8959,3.3062,0;-7.9578,4.0106,0;-.5875,1.1276,0;.055,1.8938,0;-10.7292,-10.8634,0;-11.714,-10.6901,0;-4.7534,-5.1607,0;-5.693,-5.5031,0;-8.5384,2.5399,0;-9.3047,3.1824,0;-10.5559,-9.8785,0;-11.5407,-9.7052,0;-5.0958,-4.2211,0;-6.0353,-4.5635,0;-9.1809,1.7736,0;-9.9472,2.4161,0;-10.3826,-8.8936,0;-11.3674,-8.7203,0;-5.4381,-3.2816,0;-6.3777,-3.6239,0;-9.8234,1.0073,0;-10.5897,1.6499,0;-10.2093,-7.9088,0;-11.1942,-7.7355,0;-6.4215,-2.0434,0;-5.7805,-2.342,0;-10.4659,.2411,0;-11.2322,.8836,0;-6.0749,-.0737,0;-5.7325,-1.0132,0;-6.6721,-1.3556,0;-7.0144,-.416,0;-5.1353,.2687,0;-4.7929,-.6709,0;-10.036,-6.9239,0;-11.0209,-6.7506,0;-7.361,-2.3858,0;-7.0187,-3.3253,0;-11.1084,-.5252,0;-11.8747,.1173,0;-7.6116,-1.698,0;-7.954,-.7584,0;-4.1957,.6111,0;-3.8534,-.3285,0;-9.8627,-5.939,0;-10.8476,-5.7657,0;-8.3006,-2.7281,0;-7.9582,-3.6677,0;-12.5172,-.649,0;-12.4553,-1.3534,0;-8.5512,-2.0403,0;-8.8936,-1.1007,0;-3.2562,.9534,0;-2.9138,.0138,0;-9.6894,-4.9541,0;-10.6743,-4.7809,0;-9.2402,-3.0705,0;-8.8978,-4.0101,0;-11.0466,-1.2296,0;-11.6891,-1.9959,0;-9.4908,-2.3827,0;-9.8331,-1.4431,0;-2.6518,2.9458,0;-3.2082,2.2822,0;-1.7623,.5047,0;-.9459,2.6457,0;

Duplicates CHEMBL5194573_m2_s0_p0_t1;CHEMBL5194573_m2_s0_p7_t0;CHEMBL5194573_m2_s0_p7_t1;CHEMBL5222286_s0_p0_t1;CHEMBL5222286_s0_p7_t0;CHEMBL5222286_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t1.sdf

Formula	C₃₈H₇₈N₅O
MW	621.07
InChIKey	ZHINIGMHJVYRLB-BWPSXKIHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	122
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	122
Rotat_Bonds	35
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	11.83
logP	11.7522
PSA	85.45
MR	199.204
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.39991
PM7_Total_Energy_ev	-6943.68505
PM7_Electronic_Energy_ev	-78154.43388
PM7_Dipole_Debye	48.45498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.793
PM7_LUMO_Energy_ev	-3.802
PM7_COSMO_Area_square_ang	788.49
PM7_COSMO_Volue_cubic_ang	922.21
PM7_Electron_Affinity_ev	3.802
PM7_Ionization_Energy_ev	9.793
PM7_Energy_Gap_ev	5.991
PM7_Global_Hardness_ev	2.9955
PM7_Global_Softness_ev	0.3338340844600234
PM7_Chemical_Potential_ev	-6.7975
PM7_Electronigativity_ev	6.7975
PM7_Back_Donation_Energy_ev	-0.748875
PM7_Electrophilicity_ev	7.712569896511434
OPENEYE_Name	(~{E})-[amino-[8-[dioctylcarbamoyl(octyl)amino]octylamino]methylene]-(cyclopropylmethyl)ammonium
SMILES	C(=[NH+]CC1CC1)(N)NCCCCCCCCN(C(=O)N(CCCCCCCC)CCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCN(C(=O)N(CCCCCCCC)CCCCCCCC)CCCCCCCCN/C(=[NH]/CC1CC1)/N
InChI	1/C38H77N5O/c1-4-7-10-13-19-24-31-42(32-25-20-14-11-8-5-2)38(44)43(33-26-21-15-12-9-6-3)34-27-22-17-16-18-23-30-40-37(39)41-35-36-28-29-36/h36H,4-35H2,1-3H3,(H3,39,40,41)/p+1/fC38H78N5O/h40-41H,39H2/q+1
InChI_3D	1S/C38H78N5O/c1-4-7-10-13-19-24-31-42(32-25-20-14-11-8-5-2)38(44)43(33-26-21-15-12-9-6-3)34-27-22-17-16-18-23-30-40-37(39)41-35-36-28-29-36/h36,40-41H,4-35,39H2,1-3H3/b41-37+
AuxInfo	1/1/N:6,7,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,3,4,34,35,36,37,38,9,5,1,2,39,40,43,41,42,44/E:(1,2)(4,5)(7,8)(10,11)(13,14)(19,20)(24,25)(28,29)(31,32)/F:m/E:m/rA:122nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;;;;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s22;s22;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s1;s1s34;s2s35s36;s2s37s38;w1s9;d2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s43;/rC:-1.9721,1.8109,0;-10.7748,-3.2401,0;;1,0,0;.5,.8682,0;-11.3949,-11.7616,0;-4.8808,-6.2715,0;-8.279,3.6274,0;-.2663,1.5107,0;-11.2216,-10.7767,0;-5.2232,-5.3319,0;-8.9215,2.8612,0;-11.0483,-9.7919,0;-5.5656,-4.3923,0;-9.564,2.0949,0;-10.875,-8.807,0;-5.9079,-3.4528,0;-10.2066,1.3286,0;-10.7017,-7.8221,0;-6.2503,-2.5132,0;-10.8491,.5623,0;-5.9037,-.5434,0;-6.8433,-.8858,0;-4.9641,-.2011,0;-10.5284,-6.8372,0;-7.1898,-2.8556,0;-11.4916,-.204,0;-7.7828,-1.2282,0;-4.0246,.1413,0;-10.3551,-5.8524,0;-8.1294,-3.1979,0;-12.1341,-.9702,0;-8.7224,-1.5705,0;-3.085,.4836,0;-10.1818,-4.8675,0;-9.069,-3.5403,0;-11.3678,-1.6127,0;-9.662,-1.9129,0;-2.7384,2.4534,0;-2.1454,.826,0;-10.0085,-3.8826,0;-10.6015,-2.2552,0;-1.0326,2.1532,0;-11.7144,-3.5825,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-11.8873,-11.6749,0;-10.9025,-11.8482,0;-11.4815,-12.254,0;-5.3506,-6.4426,0;-4.4111,-6.1003,0;-4.7097,-6.7413,0;-8.6622,3.9487,0;-7.8959,3.3062,0;-7.9578,4.0106,0;-.5875,1.1276,0;.055,1.8938,0;-10.7292,-10.8634,0;-11.714,-10.6901,0;-4.7534,-5.1607,0;-5.693,-5.5031,0;-8.5384,2.5399,0;-9.3047,3.1824,0;-10.5559,-9.8785,0;-11.5407,-9.7052,0;-5.0958,-4.2211,0;-6.0353,-4.5635,0;-9.1809,1.7736,0;-9.9472,2.4161,0;-10.3826,-8.8936,0;-11.3674,-8.7203,0;-5.4381,-3.2816,0;-6.3777,-3.6239,0;-9.8234,1.0073,0;-10.5897,1.6499,0;-10.2093,-7.9088,0;-11.1942,-7.7355,0;-6.4215,-2.0434,0;-5.7805,-2.342,0;-10.4659,.2411,0;-11.2322,.8836,0;-6.0749,-.0737,0;-5.7325,-1.0132,0;-6.6721,-1.3556,0;-7.0144,-.416,0;-5.1353,.2687,0;-4.7929,-.6709,0;-10.036,-6.9239,0;-11.0209,-6.7506,0;-7.361,-2.3858,0;-7.0187,-3.3253,0;-11.1084,-.5252,0;-11.8747,.1173,0;-7.6116,-1.698,0;-7.954,-.7584,0;-4.1957,.6111,0;-3.8534,-.3285,0;-9.8627,-5.939,0;-10.8476,-5.7657,0;-8.3006,-2.7281,0;-7.9582,-3.6677,0;-12.5172,-.649,0;-12.4553,-1.3534,0;-8.5512,-2.0403,0;-8.8936,-1.1007,0;-3.2562,.9534,0;-2.9138,.0138,0;-9.6894,-4.9541,0;-10.6743,-4.7809,0;-9.2402,-3.0705,0;-8.8978,-4.0101,0;-11.0466,-1.2296,0;-11.6891,-1.9959,0;-9.4908,-2.3827,0;-9.8331,-1.4431,0;-2.6518,2.9458,0;-3.2082,2.2822,0;-1.7623,.5047,0;-.9459,2.6457,0;
Duplicates	CHEMBL5194573_m2_s0_p0_t1;CHEMBL5194573_m2_s0_p7_t0;CHEMBL5194573_m2_s0_p7_t1;CHEMBL5222286_s0_p0_t1;CHEMBL5222286_s0_p7_t0;CHEMBL5222286_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194573_m2_s0_p0_t1.sdf