CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101961_p0 (2110)

Formula C₃₃H₄₀N₂O₃

MW 512.69

InChIKey HIMJKDLIRVULLJ-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 2.56

logP 5.2535

PSA 64.01

MR 160.046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.50779

PM7_Total_Energy_ev -5851.28013

PM7_Electronic_Energy_ev -59047.00716

PM7_Dipole_Debye 4.3254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 555.31

PM7_COSMO_Volue_cubic_ang 666.75

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -4.3875

PM7_Electronigativity_ev 4.3875

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 2.204300498110615

OPENEYE_Name (2~{R})-2-[(1~{S},3~{S},4~{S})-3-[[4-hydroxy-4-(3-phenylpropyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-2-phenyl-acetic acid

SMILES c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4)O)C(c5ccccc5)C(=O)O

Canonical_SMILES OC(=O)[C@H](N1C[C@@H]([C@H](C1)CN1CC[C@](CC1)(O)CCCc1ccccc1)c1ccccc1)c1ccccc1

InChI 1/C33H40N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-9,11-12,14-17,29-31,38H,10,13,18-25H2,(H,36,37)/f/h36H

InChI_3D 1S/C33H40N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-9,11-12,14-17,29-31,38H,10,13,18-25H2,(H,36,37)/t29-,30+,31+/m0/s1

AuxInfo 1/1/N:2,1,3,6,7,4,5,8,9,32,12,13,29,10,11,14,15,31,20,21,22,23,30,25,24,17,16,18,27,26,33,19,28,34,35,36,37,38/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)(36,37)/F:2,1,3,6,7,4,5,8,9,32,12,13,29,10,11,14,15,31,20,21,22,23,30,25,24,17,16,18,27,26,33,19,28,34,35,37,36,38/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s20;s21;;;s16s24;s25s26;s20s21;s17;s27;s28;s29s31;s18s19;s22s23s30;s24s25s33;d19;s19;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s38;/rC:-1.7388,9.1752,0;4.3405,-5.183,0;6.7898,6.7357,0;-.744,9.0734,0;-2.3291,8.3679,0;3.356,-5.3585,0;4.6862,-4.2446,0;6.4866,5.7828,0;6.1205,7.4787,0;-.3352,8.1551,0;-1.9203,7.4496,0;2.7106,-4.5879,0;4.0408,-3.4739,0;5.504,5.5707,0;5.1379,7.2667,0;-.9214,7.3385,0;3.0497,-3.6417,0;4.8247,6.3116,0;3.3251,4.9649,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6567,6.2388,0;.996,4.6549,0;-.2098,5.7397,0;0,4.7604,0;;2.4077,-2.875,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;3.1141,5.9424,0;0,2.0104,0;1.4035,5.5731,0;4.2771,4.6588,0;2.584,4.2934,0;-1.1236,-1.3417,0;-1.9421,9.632,0;4.6615,-5.5663,0;7.2786,6.8412,0;-.4506,9.4783,0;-2.8262,8.421,0;3.1852,-5.8285,0;5.1788,-4.1589,0;6.8228,5.4128,0;6.2742,7.9545,0;.1622,8.1042,0;-2.2155,7.046,0;2.2184,-4.6757,0;4.2136,-3.0048,0;5.3524,5.0943,0;4.8033,7.6382,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3624,6.643,0;1.0272,6.5745,0;1.4716,4.5007,0;.892,4.1658,0;-.6852,5.5848,0;-.4972,4.7077,0;2.0243,-3.196,0;2.791,-2.554,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;3.0086,6.4311,0;2.6895,3.8047,0;-.9521,-1.8113,0;

Duplicates CHEMBL101961_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101961_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101961_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101961_p0.sdf

Formula	C₃₃H₄₀N₂O₃
MW	512.69
InChIKey	HIMJKDLIRVULLJ-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	2.56
logP	5.2535
PSA	64.01
MR	160.046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.50779
PM7_Total_Energy_ev	-5851.28013
PM7_Electronic_Energy_ev	-59047.00716
PM7_Dipole_Debye	4.3254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	555.31
PM7_COSMO_Volue_cubic_ang	666.75
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-4.3875
PM7_Electronigativity_ev	4.3875
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	2.204300498110615
OPENEYE_Name	(2~{R})-2-[(1~{S},3~{S},4~{S})-3-[[4-hydroxy-4-(3-phenylpropyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4)O)C(c5ccccc5)C(=O)O
Canonical_SMILES	OC(=O)[C@H](N1C[C@@H]([C@H](C1)CN1CC[C@](CC1)(O)CCCc1ccccc1)c1ccccc1)c1ccccc1
InChI	1/C33H40N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-9,11-12,14-17,29-31,38H,10,13,18-25H2,(H,36,37)/f/h36H
InChI_3D	1S/C33H40N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-9,11-12,14-17,29-31,38H,10,13,18-25H2,(H,36,37)/t29-,30+,31+/m0/s1
AuxInfo	1/1/N:2,1,3,6,7,4,5,8,9,32,12,13,29,10,11,14,15,31,20,21,22,23,30,25,24,17,16,18,27,26,33,19,28,34,35,36,37,38/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)(36,37)/F:2,1,3,6,7,4,5,8,9,32,12,13,29,10,11,14,15,31,20,21,22,23,30,25,24,17,16,18,27,26,33,19,28,34,35,37,36,38/E:(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s20;s21;;;s16s24;s25s26;s20s21;s17;s27;s28;s29s31;s18s19;s22s23s30;s24s25s33;d19;s19;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s38;/rC:-1.7388,9.1752,0;4.3405,-5.183,0;6.7898,6.7357,0;-.744,9.0734,0;-2.3291,8.3679,0;3.356,-5.3585,0;4.6862,-4.2446,0;6.4866,5.7828,0;6.1205,7.4787,0;-.3352,8.1551,0;-1.9203,7.4496,0;2.7106,-4.5879,0;4.0408,-3.4739,0;5.504,5.5707,0;5.1379,7.2667,0;-.9214,7.3385,0;3.0497,-3.6417,0;4.8247,6.3116,0;3.3251,4.9649,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6567,6.2388,0;.996,4.6549,0;-.2098,5.7397,0;0,4.7604,0;;2.4077,-2.875,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;3.1141,5.9424,0;0,2.0104,0;1.4035,5.5731,0;4.2771,4.6588,0;2.584,4.2934,0;-1.1236,-1.3417,0;-1.9421,9.632,0;4.6615,-5.5663,0;7.2786,6.8412,0;-.4506,9.4783,0;-2.8262,8.421,0;3.1852,-5.8285,0;5.1788,-4.1589,0;6.8228,5.4128,0;6.2742,7.9545,0;.1622,8.1042,0;-2.2155,7.046,0;2.2184,-4.6757,0;4.2136,-3.0048,0;5.3524,5.0943,0;4.8033,7.6382,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3624,6.643,0;1.0272,6.5745,0;1.4716,4.5007,0;.892,4.1658,0;-.6852,5.5848,0;-.4972,4.7077,0;2.0243,-3.196,0;2.791,-2.554,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;3.0086,6.4311,0;2.6895,3.8047,0;-.9521,-1.8113,0;
Duplicates	CHEMBL101961_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101961_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101961_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101961_p0.sdf