CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102703_s0 (2830)

Formula C₃₀H₃₄N₄O₄

MW 514.62

InChIKey SZOATFVUUNFDAC-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.53

logP 5.054

PSA 99.77

MR 151.67

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.19671

PM7_Total_Energy_ev -6070.01799

PM7_Electronic_Energy_ev -58872.88725

PM7_Dipole_Debye 7.49406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 545.6

PM7_COSMO_Volue_cubic_ang 631.71

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -4.288

PM7_Electronigativity_ev 4.288

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 2.187359505115394

OPENEYE_Name (3~{S})-1-[(2~{R})-3-benzyloxy-2-(m-tolylcarbamoylamino)propanoyl]-~{N}-phenyl-piperidine-3-carboxamide

SMILES c1ccc(cc1)COCC(C(=O)N2CCCC(C2)C(=O)Nc3ccccc3)NC(=O)Nc4cccc(c4)C

Canonical_SMILES Cc1cccc(c1)NC(=O)N[C@@H](C(=O)N1CCC[C@@H](C1)C(=O)Nc1ccccc1)COCc1ccccc1

InChI 1/C30H34N4O4/c1-22-10-8-16-26(18-22)32-30(37)33-27(21-38-20-23-11-4-2-5-12-23)29(36)34-17-9-13-24(19-34)28(35)31-25-14-6-3-7-15-25/h2-8,10-12,14-16,18,24,27H,9,13,17,19-21H2,1H3,(H,31,35)(H2,32,33,37)/f/h31-33H

InChI_3D 1S/C30H34N4O4/c1-22-10-8-16-26(18-22)32-30(37)33-27(21-38-20-23-11-4-2-5-12-23)29(36)34-17-9-13-24(19-34)28(35)31-25-14-6-3-7-15-25/h2-8,10-12,14-16,18,24,27H,9,13,17,19-21H2,1H3,(H,31,35)(H2,32,33,37)/t24-,27+/m0/s1

AuxInfo 1/1/N:27,1,2,3,4,5,6,7,22,10,8,9,23,11,12,13,24,14,25,28,29,16,15,26,17,18,30,19,20,21,32,33,34,31,35,36,37,38/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;s7;;d8s9;s10d14;d11s12;d13s14;;;;;s22;s22;;s19s23s25;s16;s15;;s20s29;s20s24s25;s17s19;s18s21;s21s30;d19;d20;d21;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;/rC:6.0712,6.5156,0;6.1984,.5529,0;6.0741,5.5156,0;5.2066,7.0181,0;5.5586,1.3215,0;5.8582,-.3874,0;2.3738,7.851,0;5.2036,5.013,0;4.3361,6.5155,0;1.8712,8.7156,0;4.5685,1.1479,0;4.8681,-.561,0;1.8712,6.9804,0;.3686,7.8479,0;4.3301,5.5104,0;.8712,8.7185,0;4.2182,.2057,0;.866,6.9745,0;2.5912,.7997,0;0,3.0104,0;.866,5.2425,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.3725,9.5852,0;3.4641,5.0104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;3.2333,.0331,0;.366,6.1085,0;.366,4.3764,0;2.9341,1.7391,0;-.866,3.5104,0;1.866,5.2425,0;2.5981,4.5104,0;6.5042,6.7656,0;6.6909,.6393,0;6.5075,5.2662,0;5.2073,7.5181,0;5.7307,1.7909,0;6.1798,-.7703,0;2.8738,7.8517,0;5.205,4.513,0;3.9038,6.7668,0;2.1212,9.1486,0;4.2486,1.5322,0;4.698,-1.0312,0;2.1224,6.5482,0;-.1314,7.8494,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.0609,9.3358,0;.8058,9.8346,0;.1231,10.0186,0;3.7141,4.5774,0;3.2141,5.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;3.0618,-.4366,0;-.134,6.1085,0;-.134,4.3764,0;

Duplicates CHEMBL102703_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102703_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102703_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102703_s0.sdf

Formula	C₃₀H₃₄N₄O₄
MW	514.62
InChIKey	SZOATFVUUNFDAC-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.53
logP	5.054
PSA	99.77
MR	151.67
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.19671
PM7_Total_Energy_ev	-6070.01799
PM7_Electronic_Energy_ev	-58872.88725
PM7_Dipole_Debye	7.49406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	545.6
PM7_COSMO_Volue_cubic_ang	631.71
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-4.288
PM7_Electronigativity_ev	4.288
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	2.187359505115394
OPENEYE_Name	(3~{S})-1-[(2~{R})-3-benzyloxy-2-(m-tolylcarbamoylamino)propanoyl]-~{N}-phenyl-piperidine-3-carboxamide
SMILES	c1ccc(cc1)COCC(C(=O)N2CCCC(C2)C(=O)Nc3ccccc3)NC(=O)Nc4cccc(c4)C
Canonical_SMILES	Cc1cccc(c1)NC(=O)N[C@@H](C(=O)N1CCC[C@@H](C1)C(=O)Nc1ccccc1)COCc1ccccc1
InChI	1/C30H34N4O4/c1-22-10-8-16-26(18-22)32-30(37)33-27(21-38-20-23-11-4-2-5-12-23)29(36)34-17-9-13-24(19-34)28(35)31-25-14-6-3-7-15-25/h2-8,10-12,14-16,18,24,27H,9,13,17,19-21H2,1H3,(H,31,35)(H2,32,33,37)/f/h31-33H
InChI_3D	1S/C30H34N4O4/c1-22-10-8-16-26(18-22)32-30(37)33-27(21-38-20-23-11-4-2-5-12-23)29(36)34-17-9-13-24(19-34)28(35)31-25-14-6-3-7-15-25/h2-8,10-12,14-16,18,24,27H,9,13,17,19-21H2,1H3,(H,31,35)(H2,32,33,37)/t24-,27+/m0/s1
AuxInfo	1/1/N:27,1,2,3,4,5,6,7,22,10,8,9,23,11,12,13,24,14,25,28,29,16,15,26,17,18,30,19,20,21,32,33,34,31,35,36,37,38/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;s7;;d8s9;s10d14;d11s12;d13s14;;;;;s22;s22;;s19s23s25;s16;s15;;s20s29;s20s24s25;s17s19;s18s21;s21s30;d19;d20;d21;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;/rC:6.0712,6.5156,0;6.1984,.5529,0;6.0741,5.5156,0;5.2066,7.0181,0;5.5586,1.3215,0;5.8582,-.3874,0;2.3738,7.851,0;5.2036,5.013,0;4.3361,6.5155,0;1.8712,8.7156,0;4.5685,1.1479,0;4.8681,-.561,0;1.8712,6.9804,0;.3686,7.8479,0;4.3301,5.5104,0;.8712,8.7185,0;4.2182,.2057,0;.866,6.9745,0;2.5912,.7997,0;0,3.0104,0;.866,5.2425,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.3725,9.5852,0;3.4641,5.0104,0;1.7321,4.0104,0;.866,3.5104,0;0,2.0104,0;3.2333,.0331,0;.366,6.1085,0;.366,4.3764,0;2.9341,1.7391,0;-.866,3.5104,0;1.866,5.2425,0;2.5981,4.5104,0;6.5042,6.7656,0;6.6909,.6393,0;6.5075,5.2662,0;5.2073,7.5181,0;5.7307,1.7909,0;6.1798,-.7703,0;2.8738,7.8517,0;5.205,4.513,0;3.9038,6.7668,0;2.1212,9.1486,0;4.2486,1.5322,0;4.698,-1.0312,0;2.1224,6.5482,0;-.1314,7.8494,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.0609,9.3358,0;.8058,9.8346,0;.1231,10.0186,0;3.7141,4.5774,0;3.2141,5.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;3.0618,-.4366,0;-.134,6.1085,0;-.134,4.3764,0;
Duplicates	CHEMBL102703_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102703_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102703_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102703_s0.sdf