CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197852_p7 (2540757)

Formula C₂₃H₃₁N₃O₄

MW 413.52

InChIKey PEGGWIQSXBXJCO-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.484

PSA 108.03

MR 117.893

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.66432

PM7_Total_Energy_ev -4981.89169

PM7_Electronic_Energy_ev -44338.50028

PM7_Dipole_Debye 23.6448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.685

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 439.93

PM7_COSMO_Volue_cubic_ang 514.58

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 7.685

PM7_Energy_Gap_ev 6.453

PM7_Global_Hardness_ev 3.2265

PM7_Global_Softness_ev 0.3099333643266698

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -0.806625

PM7_Electrophilicity_ev 3.0804621493878814

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-(1~{H}-indol-6-ylmethylammonio)cyclohexene-1-carboxylate

SMILES c1cc(cc2c1cc[nH]2)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc2c(c1)[nH]cc2)C(=O)O)CC

InChI 1/C23H31N3O4/c1-4-18(5-2)30-21-12-17(23(28)29)11-20(22(21)26-14(3)27)25-13-15-6-7-16-8-9-24-19(16)10-15/h6-10,12,18,20-22,24-25H,4-5,11,13H2,1-3H3,(H,26,27)(H,28,29)/f/h25-26H

InChI_3D 1S/C23H31N3O4/c1-4-18(5-2)30-21-12-17(23(28)29)11-20(22(21)26-14(3)27)25-13-15-6-7-16-8-9-24-19(16)10-15/h6-10,12,18,20-22,24-25H,4-5,11,13H2,1-3H3,(H,26,27)(H,28,29)/p+1/t20-,21+,22+/m0/s1

AuxInfo 1/1/N:18,19,17,21,22,2,1,3,5,4,13,9,20,12,7,6,10,23,8,15,14,16,11,24,26,25,28,27,29,30/E:(1,2)(4,5)(28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;d9;s10;;s10;s9;s13;s14s15;s12;;;s7;s18;s19;s21s22;s5s8;s12s16;s15s20;d11;d12;s11;s14s23;s1;s2;s3;s4;s5;s9;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-3.9379,4.7558,0;-2.9534,4.5803,0;-2.3114,5.3469,0;-6.3108,1.7974,0;-2.6077,3.6419,0;-4.5833,3.9851,0;-3.2531,2.8712,0;-4.2442,3.0389,0;-7.2958,1.6247,0;-4.8156,7.3776,0;-7.8823,4.8094,0;-.8675,1.5032,0;-5.5822,6.7355,0;-7.1156,5.4514,0;-6.3489,6.0935,0;2.6938,1.3169,0;-5.9679,2.7367,0;-1.735,2.0007,0;-2.6543,6.2863,0;-5.6688,1.0307,0;-1.3264,5.1743,0;-5.7069,5.3268,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-4.1087,5.2257,0;-2.2856,3.2595,0;-2.1755,3.8931,0;-5.0171,3.7364,0;-3.4218,2.4005,0;-4.2427,2.5389,0;-7.2095,1.1322,0;-7.3821,2.1172,0;-7.7883,1.5383,0;-5.1366,7.7609,0;-4.4945,6.9942,0;-4.4322,7.6986,0;-7.5612,4.4261,0;-8.2033,5.1927,0;-8.2656,4.4884,0;-1.1162,1.0695,0;-.6188,1.937,0;-5.2612,6.3522,0;-5.9032,7.1189,0;-7.4366,5.8348,0;-6.7946,5.0681,0;-6.6699,6.4768,0;2.8483,1.7924,0;-6.2889,3.1201,0;-1.9837,1.5669,0;-1.4863,2.4344,0;

Duplicates CHEMBL5197852_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p7.sdf

Formula	C₂₃H₃₁N₃O₄
MW	413.52
InChIKey	PEGGWIQSXBXJCO-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.484
PSA	108.03
MR	117.893
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.66432
PM7_Total_Energy_ev	-4981.89169
PM7_Electronic_Energy_ev	-44338.50028
PM7_Dipole_Debye	23.6448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.685
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	439.93
PM7_COSMO_Volue_cubic_ang	514.58
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	7.685
PM7_Energy_Gap_ev	6.453
PM7_Global_Hardness_ev	3.2265
PM7_Global_Softness_ev	0.3099333643266698
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-0.806625
PM7_Electrophilicity_ev	3.0804621493878814
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-(1~{H}-indol-6-ylmethylammonio)cyclohexene-1-carboxylate
SMILES	c1cc(cc2c1cc[nH]2)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc2c(c1)[nH]cc2)C(=O)O)CC
InChI	1/C23H31N3O4/c1-4-18(5-2)30-21-12-17(23(28)29)11-20(22(21)26-14(3)27)25-13-15-6-7-16-8-9-24-19(16)10-15/h6-10,12,18,20-22,24-25H,4-5,11,13H2,1-3H3,(H,26,27)(H,28,29)/f/h25-26H
InChI_3D	1S/C23H31N3O4/c1-4-18(5-2)30-21-12-17(23(28)29)11-20(22(21)26-14(3)27)25-13-15-6-7-16-8-9-24-19(16)10-15/h6-10,12,18,20-22,24-25H,4-5,11,13H2,1-3H3,(H,26,27)(H,28,29)/p+1/t20-,21+,22+/m0/s1
AuxInfo	1/1/N:18,19,17,21,22,2,1,3,5,4,13,9,20,12,7,6,10,23,8,15,14,16,11,24,26,25,28,27,29,30/E:(1,2)(4,5)(28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;d9;s10;;s10;s9;s13;s14s15;s12;;;s7;s18;s19;s21s22;s5s8;s12s16;s15s20;d11;d12;s11;s14s23;s1;s2;s3;s4;s5;s9;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-3.9379,4.7558,0;-2.9534,4.5803,0;-2.3114,5.3469,0;-6.3108,1.7974,0;-2.6077,3.6419,0;-4.5833,3.9851,0;-3.2531,2.8712,0;-4.2442,3.0389,0;-7.2958,1.6247,0;-4.8156,7.3776,0;-7.8823,4.8094,0;-.8675,1.5032,0;-5.5822,6.7355,0;-7.1156,5.4514,0;-6.3489,6.0935,0;2.6938,1.3169,0;-5.9679,2.7367,0;-1.735,2.0007,0;-2.6543,6.2863,0;-5.6688,1.0307,0;-1.3264,5.1743,0;-5.7069,5.3268,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-4.1087,5.2257,0;-2.2856,3.2595,0;-2.1755,3.8931,0;-5.0171,3.7364,0;-3.4218,2.4005,0;-4.2427,2.5389,0;-7.2095,1.1322,0;-7.3821,2.1172,0;-7.7883,1.5383,0;-5.1366,7.7609,0;-4.4945,6.9942,0;-4.4322,7.6986,0;-7.5612,4.4261,0;-8.2033,5.1927,0;-8.2656,4.4884,0;-1.1162,1.0695,0;-.6188,1.937,0;-5.2612,6.3522,0;-5.9032,7.1189,0;-7.4366,5.8348,0;-6.7946,5.0681,0;-6.6699,6.4768,0;2.8483,1.7924,0;-6.2889,3.1201,0;-1.9837,1.5669,0;-1.4863,2.4344,0;
Duplicates	CHEMBL5197852_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p7.sdf