CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07083_p0 (6439)

Formula C₂₃H₂₉N₃O₂

MW 379.5

InChIKey HZKKJPDVZGOOPU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.6921

PSA 75.43

MR 114.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.19106

PM7_Total_Energy_ev -4366.15571

PM7_Electronic_Energy_ev -40009.32561

PM7_Dipole_Debye 5.16019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 387.95

PM7_COSMO_Volue_cubic_ang 492.9

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 9.057

PM7_Global_Hardness_ev 4.5285

PM7_Global_Softness_ev 0.2208236722976703

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -1.132125

PM7_Electrophilicity_ev 2.4126035386993485

OPENEYE_Name (2~{S})-1-[(2~{R})-2-amino-3,3-diphenyl-propanoyl]-~{N}-propyl-pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCCC)N

Canonical_SMILES CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c1ccccc1)c1ccccc1)N

InChI 1/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,15,7,8,9,10,16,21,17,11,12,18,22,23,13,14,25,26,24,27,28/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s13s16;;s19;s20;s11s12;s14s22;s14s17s18;s23;s13s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s26;/rC:2.0052,7.9175,0;-3.1295,6.5333,0;1.0052,7.9189,0;2.5091,7.0537,0;-3.1308,5.5333,0;-2.2656,7.0371,0;.5039,7.0476,0;2.0078,6.1824,0;-2.2595,5.032,0;-1.3943,6.5359,0;1.0027,6.1749,0;-1.3869,5.5307,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.3115,-.7834,0;3.8124,.0831,0;3.3133,.9497,0;.13,4.6581,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;2.2546,8.3509,0;-3.5629,6.7826,0;.7552,8.3519,0;3.0091,7.0552,0;-3.5638,5.2832,0;-2.2671,7.5371,0;.0039,7.0483,0;2.2597,5.7505,0;-2.2602,4.532,0;-.9624,6.7878,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.7447,-.5339,0;3.8782,-1.033,0;4.561,-1.2167,0;3.3791,-.1664,0;4.2457,.3327,0;2.88,.7001,0;3.7466,1.1992,0;.5634,4.4087,0;-.8021,4.0406,0;-.6167,2.4919,0;-1.3673,2.9237,0;3.0647,2.249,0;

Duplicates DB07083_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07083_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07083_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07083_p0.sdf

Formula	C₂₃H₂₉N₃O₂
MW	379.5
InChIKey	HZKKJPDVZGOOPU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.6921
PSA	75.43
MR	114.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.19106
PM7_Total_Energy_ev	-4366.15571
PM7_Electronic_Energy_ev	-40009.32561
PM7_Dipole_Debye	5.16019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	387.95
PM7_COSMO_Volue_cubic_ang	492.9
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	9.057
PM7_Global_Hardness_ev	4.5285
PM7_Global_Softness_ev	0.2208236722976703
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-1.132125
PM7_Electrophilicity_ev	2.4126035386993485
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-amino-3,3-diphenyl-propanoyl]-~{N}-propyl-pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCCC)N
Canonical_SMILES	CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c1ccccc1)c1ccccc1)N
InChI	1/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,15,7,8,9,10,16,21,17,11,12,18,22,23,13,14,25,26,24,27,28/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s13s16;;s19;s20;s11s12;s14s22;s14s17s18;s23;s13s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s26;/rC:2.0052,7.9175,0;-3.1295,6.5333,0;1.0052,7.9189,0;2.5091,7.0537,0;-3.1308,5.5333,0;-2.2656,7.0371,0;.5039,7.0476,0;2.0078,6.1824,0;-2.2595,5.032,0;-1.3943,6.5359,0;1.0027,6.1749,0;-1.3869,5.5307,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.3115,-.7834,0;3.8124,.0831,0;3.3133,.9497,0;.13,4.6581,0;-.3687,3.7913,0;.5008,1.5426,0;-.8673,2.9245,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;2.2546,8.3509,0;-3.5629,6.7826,0;.7552,8.3519,0;3.0091,7.0552,0;-3.5638,5.2832,0;-2.2671,7.5371,0;.0039,7.0483,0;2.2597,5.7505,0;-2.2602,4.532,0;-.9624,6.7878,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.7447,-.5339,0;3.8782,-1.033,0;4.561,-1.2167,0;3.3791,-.1664,0;4.2457,.3327,0;2.88,.7001,0;3.7466,1.1992,0;.5634,4.4087,0;-.8021,4.0406,0;-.6167,2.4919,0;-1.3673,2.9237,0;3.0647,2.249,0;
Duplicates	DB07083_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07083_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07083_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07083_p0.sdf