CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15010 (12177)

Formula C₃₁H₄₂N₂O₃

MW 490.68

InChIKey JQLBBYLGWHUHRW-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 21

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 7.4979

PSA 78.43

MR 152.18

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.73059

PM7_Total_Energy_ev -5631.66884

PM7_Electronic_Energy_ev -61524.44682

PM7_Dipole_Debye 2.62313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 454.44

PM7_COSMO_Volue_cubic_ang 694.06

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 9.023

PM7_Global_Hardness_ev 4.5115

PM7_Global_Softness_ev 0.2216557685913776

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.127875

PM7_Electrophilicity_ev 2.7990302837193837

OPENEYE_Name ~{N}-[2-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2-hydroxy-benzamide

SMILES c1ccc(c(c1)C(=O)NCCNC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)O

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)NCCNC(=O)c1ccccc1O

InChI 1/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/f/h32-33H

InChI_3D 1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

AuxInfo 1/1/N:21,27,17,15,25,13,11,23,9,7,22,8,10,24,12,14,26,16,18,28,1,2,3,4,29,31,30,5,6,20,19,33,32,36,35,34/F:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;w11;w12;;;w15;w16;s5;;;s7s8;s9s11;s10s12;s13s15;s14s16;s17s21;s18;s20s28;;s30;s19s30;s20s31;d19;d20;s6;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;14.7445,8.4618,0;13.0095,7.4669,0;14.7474,9.4618,0;12.145,7.9695,0;16.4824,10.4567,0;10.41,6.9746,0;16.4854,11.4567,0;9.5454,7.4771,0;18.2204,12.4516,0;7.8104,6.4822,0;18.2233,13.4515,0;6.9459,6.9848,0;1.735,2.0001,0;4.3434,5.4925,0;19.9583,14.4464,0;13.877,7.9643,0;15.6149,9.9592,0;11.2775,7.472,0;17.3529,11.9541,0;8.6779,6.9797,0;19.0908,13.949,0;6.0784,6.4873,0;5.2109,5.9899,0;2.6054,3.4976,0;3.4729,3.995,0;1.7379,3.0001,0;4.3404,4.4925,0;2.5995,1.4976,0;3.4788,5.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;15.1768,8.2105,0;13.008,6.9669,0;14.3152,9.7131,0;12.1464,8.4695,0;16.9147,10.2054,0;10.4085,6.4746,0;16.0531,11.7079,0;9.5469,7.9771,0;18.6527,12.2003,0;7.809,5.9822,0;17.7911,13.7028,0;6.9474,7.4848,0;20.2071,14.0127,0;19.7096,14.8802,0;20.3921,14.6952,0;14.1257,7.5306,0;13.6283,8.3981,0;15.8637,9.5255,0;15.3662,10.393,0;11.5262,7.0383,0;11.0287,7.9058,0;17.6016,11.5204,0;17.1042,12.3879,0;8.9266,6.5459,0;8.4292,7.4134,0;19.3396,13.5152,0;18.8421,14.3827,0;6.3271,6.0536,0;5.8297,6.9211,0;4.9622,6.4237,0;5.4596,5.5562,0;2.8542,3.0638,0;2.3567,3.9313,0;3.2242,4.4288,0;3.7217,3.5613,0;1.3057,3.2514,0;4.7727,4.2412,0;-.433,3.2604,0;

Duplicates DB15010

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15010.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15010.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15010.sdf

Formula	C₃₁H₄₂N₂O₃
MW	490.68
InChIKey	JQLBBYLGWHUHRW-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	21
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	7.4979
PSA	78.43
MR	152.18
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.73059
PM7_Total_Energy_ev	-5631.66884
PM7_Electronic_Energy_ev	-61524.44682
PM7_Dipole_Debye	2.62313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	454.44
PM7_COSMO_Volue_cubic_ang	694.06
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	9.023
PM7_Global_Hardness_ev	4.5115
PM7_Global_Softness_ev	0.2216557685913776
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.127875
PM7_Electrophilicity_ev	2.7990302837193837
OPENEYE_Name	~{N}-[2-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2-hydroxy-benzamide
SMILES	c1ccc(c(c1)C(=O)NCCNC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)NCCNC(=O)c1ccccc1O
InChI	1/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/f/h32-33H
InChI_3D	1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
AuxInfo	1/1/N:21,27,17,15,25,13,11,23,9,7,22,8,10,24,12,14,26,16,18,28,1,2,3,4,29,31,30,5,6,20,19,33,32,36,35,34/F:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;w11;w12;;;w15;w16;s5;;;s7s8;s9s11;s10s12;s13s15;s14s16;s17s21;s18;s20s28;;s30;s19s30;s20s31;d19;d20;s6;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;14.7445,8.4618,0;13.0095,7.4669,0;14.7474,9.4618,0;12.145,7.9695,0;16.4824,10.4567,0;10.41,6.9746,0;16.4854,11.4567,0;9.5454,7.4771,0;18.2204,12.4516,0;7.8104,6.4822,0;18.2233,13.4515,0;6.9459,6.9848,0;1.735,2.0001,0;4.3434,5.4925,0;19.9583,14.4464,0;13.877,7.9643,0;15.6149,9.9592,0;11.2775,7.472,0;17.3529,11.9541,0;8.6779,6.9797,0;19.0908,13.949,0;6.0784,6.4873,0;5.2109,5.9899,0;2.6054,3.4976,0;3.4729,3.995,0;1.7379,3.0001,0;4.3404,4.4925,0;2.5995,1.4976,0;3.4788,5.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;15.1768,8.2105,0;13.008,6.9669,0;14.3152,9.7131,0;12.1464,8.4695,0;16.9147,10.2054,0;10.4085,6.4746,0;16.0531,11.7079,0;9.5469,7.9771,0;18.6527,12.2003,0;7.809,5.9822,0;17.7911,13.7028,0;6.9474,7.4848,0;20.2071,14.0127,0;19.7096,14.8802,0;20.3921,14.6952,0;14.1257,7.5306,0;13.6283,8.3981,0;15.8637,9.5255,0;15.3662,10.393,0;11.5262,7.0383,0;11.0287,7.9058,0;17.6016,11.5204,0;17.1042,12.3879,0;8.9266,6.5459,0;8.4292,7.4134,0;19.3396,13.5152,0;18.8421,14.3827,0;6.3271,6.0536,0;5.8297,6.9211,0;4.9622,6.4237,0;5.4596,5.5562,0;2.8542,3.0638,0;2.3567,3.9313,0;3.2242,4.4288,0;3.7217,3.5613,0;1.3057,3.2514,0;4.7727,4.2412,0;-.433,3.2604,0;
Duplicates	DB15010
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15010.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15010.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15010.sdf