CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12892_p0 (10663)

Formula C₃₆H₃₇N₇O₄

MW 631.73

InChIKey OEKXCVYZBVOWBR-XJPFNCMMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.73

logP 5.1236

PSA 122.52

MR 186.859

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.91275

PM7_Total_Energy_ev -7403.97991

PM7_Electronic_Energy_ev -68829.46151

PM7_Dipole_Debye 7.51889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 665.87

PM7_COSMO_Volue_cubic_ang 747.99

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 7.051

PM7_Global_Hardness_ev 3.5255

PM7_Global_Softness_ev 0.28364770954474544

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -0.881375

PM7_Electrophilicity_ev 3.3712239753226494

OPENEYE_Name 1-methyl-~{N}-[1-methyl-5-(2-morpholinoethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(~{E})-2-(3-quinolyl)vinyl]benzoyl]amino]pyrrole-2-carboxamide

SMILES c1ccc2c(c1)cc(cn2)C=Cc3ccc(cc3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)C)C(=O)NCCN6CCOCC6

Canonical_SMILES O=C(c1ccc(cc1)/C=C/c1cnc2c(c1)cccc2)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCN1CCOCC1

InChI 1/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/f/h37,39-40H

InChI_3D 1S/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/b8-7+

AuxInfo 1/1/N:34,33,1,2,3,8,24,25,4,5,6,7,36,35,29,30,31,32,9,11,10,12,13,14,16,18,17,15,20,21,19,23,22,26,28,27,43,37,41,42,39,38,40,44,46,45,47/E:(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;;;d3s9;s4d5;s6d7;d9s12;d8s15;s10d13;s11d14;d10;d11;s16;s18w24;s17;s22;s23;;;s29;s30;;;;s35;d12s19;s13s22s33;s14s23s34;s29s30s35;s20s26;s21s27;s28s36;d26;d27;d28;s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s41;s42;s43;/rC:;0,1.0089,0;.8707,-.4993,0;6.0672,-1.5219,0;6.9431,-.0242,0;6.9349,-2.0293,0;7.8108,-.5317,0;.8707,1.5185,0;2.6039,-.5053,0;9.6298,-4.5432,0;10.3056,-8.256,0;3.4848,1.0014,0;10.4487,-3.1432,0;11.792,-7.607,0;1.7371,0,0;6.0757,-.5219,0;7.8111,-1.5368,0;3.4805,-.0073,0;1.7414,1.0089,0;9.5319,-3.5465,0;10.8136,-7.3929,0;10.607,-4.7552,0;10.9703,-9.0029,0;5.2125,-.017,0;4.3437,-.5122,0;8.6743,-2.0417,0;11.0071,-5.6717,0;10.7538,-9.9792,0;8.1957,-13.5064,0;9.8895,-13.8822,0;7.978,-14.4878,0;9.6718,-14.8635,0;12.1114,-3.7978,0;12.75,-9.1155,0;9.3669,-12.2323,0;9.5835,-11.2561,0;2.6125,1.5125,0;11.1161,-3.894,0;11.889,-8.6069,0;9.1503,-13.2086,0;8.6687,-3.0417,0;10.4135,-6.4764,0;9.8,-10.2798,0;9.5431,-1.5466,0;12.0009,-5.7834,0;11.491,-10.6549,0;8.715,-15.1713,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.6324,-1.7688,0;6.9452,.4758,0;6.9306,-2.5293,0;8.2445,-.2828,0;.8707,2.0185,0;2.6011,-1.0053,0;9.2564,-4.8757,0;9.808,-8.3047,0;3.9191,1.2491,0;10.5553,-2.6547,0;12.166,-7.2751,0;5.2153,.483,0;4.3409,-1.0121,0;8.1315,-13.0106,0;7.6962,-13.4841,0;10.3516,-14.0731,0;10.1574,-13.46,0;7.5165,-14.2955,0;7.7077,-14.9084,0;9.739,-15.359,0;10.1714,-14.8844,0;12.1595,-4.2955,0;12.0633,-3.3001,0;12.6091,-3.7497,0;12.4957,-9.546,0;13.0043,-8.685,0;13.1805,-9.3698,0;8.8788,-12.1241,0;9.855,-12.3406,0;10.0716,-11.3643,0;9.0953,-11.1478,0;8.2343,-3.2892,0;9.9166,-6.4206,0;9.4314,-9.942,0;

Duplicates DB12892_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12892_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12892_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12892_p0.sdf

Formula	C₃₆H₃₇N₇O₄
MW	631.73
InChIKey	OEKXCVYZBVOWBR-XJPFNCMMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.73
logP	5.1236
PSA	122.52
MR	186.859
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.91275
PM7_Total_Energy_ev	-7403.97991
PM7_Electronic_Energy_ev	-68829.46151
PM7_Dipole_Debye	7.51889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	665.87
PM7_COSMO_Volue_cubic_ang	747.99
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	7.051
PM7_Global_Hardness_ev	3.5255
PM7_Global_Softness_ev	0.28364770954474544
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-0.881375
PM7_Electrophilicity_ev	3.3712239753226494
OPENEYE_Name	1-methyl-~{N}-[1-methyl-5-(2-morpholinoethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(~{E})-2-(3-quinolyl)vinyl]benzoyl]amino]pyrrole-2-carboxamide
SMILES	c1ccc2c(c1)cc(cn2)C=Cc3ccc(cc3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)C)C(=O)NCCN6CCOCC6
Canonical_SMILES	O=C(c1ccc(cc1)/C=C/c1cnc2c(c1)cccc2)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCN1CCOCC1
InChI	1/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/f/h37,39-40H
InChI_3D	1S/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/b8-7+
AuxInfo	1/1/N:34,33,1,2,3,8,24,25,4,5,6,7,36,35,29,30,31,32,9,11,10,12,13,14,16,18,17,15,20,21,19,23,22,26,28,27,43,37,41,42,39,38,40,44,46,45,47/E:(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;;;d3s9;s4d5;s6d7;d9s12;d8s15;s10d13;s11d14;d10;d11;s16;s18w24;s17;s22;s23;;;s29;s30;;;;s35;d12s19;s13s22s33;s14s23s34;s29s30s35;s20s26;s21s27;s28s36;d26;d27;d28;s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s41;s42;s43;/rC:;0,1.0089,0;.8707,-.4993,0;6.0672,-1.5219,0;6.9431,-.0242,0;6.9349,-2.0293,0;7.8108,-.5317,0;.8707,1.5185,0;2.6039,-.5053,0;9.6298,-4.5432,0;10.3056,-8.256,0;3.4848,1.0014,0;10.4487,-3.1432,0;11.792,-7.607,0;1.7371,0,0;6.0757,-.5219,0;7.8111,-1.5368,0;3.4805,-.0073,0;1.7414,1.0089,0;9.5319,-3.5465,0;10.8136,-7.3929,0;10.607,-4.7552,0;10.9703,-9.0029,0;5.2125,-.017,0;4.3437,-.5122,0;8.6743,-2.0417,0;11.0071,-5.6717,0;10.7538,-9.9792,0;8.1957,-13.5064,0;9.8895,-13.8822,0;7.978,-14.4878,0;9.6718,-14.8635,0;12.1114,-3.7978,0;12.75,-9.1155,0;9.3669,-12.2323,0;9.5835,-11.2561,0;2.6125,1.5125,0;11.1161,-3.894,0;11.889,-8.6069,0;9.1503,-13.2086,0;8.6687,-3.0417,0;10.4135,-6.4764,0;9.8,-10.2798,0;9.5431,-1.5466,0;12.0009,-5.7834,0;11.491,-10.6549,0;8.715,-15.1713,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.6324,-1.7688,0;6.9452,.4758,0;6.9306,-2.5293,0;8.2445,-.2828,0;.8707,2.0185,0;2.6011,-1.0053,0;9.2564,-4.8757,0;9.808,-8.3047,0;3.9191,1.2491,0;10.5553,-2.6547,0;12.166,-7.2751,0;5.2153,.483,0;4.3409,-1.0121,0;8.1315,-13.0106,0;7.6962,-13.4841,0;10.3516,-14.0731,0;10.1574,-13.46,0;7.5165,-14.2955,0;7.7077,-14.9084,0;9.739,-15.359,0;10.1714,-14.8844,0;12.1595,-4.2955,0;12.0633,-3.3001,0;12.6091,-3.7497,0;12.4957,-9.546,0;13.0043,-8.685,0;13.1805,-9.3698,0;8.8788,-12.1241,0;9.855,-12.3406,0;10.0716,-11.3643,0;9.0953,-11.1478,0;8.2343,-3.2892,0;9.9166,-6.4206,0;9.4314,-9.942,0;
Duplicates	DB12892_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12892_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12892_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12892_p0.sdf