CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101895_s0_p0 (2039)

Formula C₃₀H₄₂N₂O₅

MW 510.67

InChIKey RWTCPTHRTYJIJO-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.66

logP 5.1734

PSA 80.26

MR 151.848

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.01927

PM7_Total_Energy_ev -6099.70349

PM7_Electronic_Energy_ev -65495.63215

PM7_Dipole_Debye 4.11768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 503.6

PM7_COSMO_Volue_cubic_ang 669.65

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.78

PM7_Global_Hardness_ev 4.39

PM7_Global_Softness_ev 0.22779043280182232

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -1.0975

PM7_Electrophilicity_ev 2.397465148063781

OPENEYE_Name (1~{S},2~{R})-1-[(2~{R})-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidine-2-carboxamide

SMILES c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCCN2CC(c3cc(c(c(c3)OC)OC)OC)O

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@H]1CCCCN1C[C@@H](c1cc(OC)c(c(c1)OC)OC)O)/C=C/c1ccccc1)C

InChI 1/C30H42N2O5/c1-6-21(2)24(16-15-22-12-8-7-9-13-22)31-30(34)25-14-10-11-17-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h7-9,12-13,15-16,18-19,21,24-26,33H,6,10-11,14,17,20H2,1-5H3,(H,31,34)/f/h31H

InChI_3D 1S/C30H42N2O5/c1-6-21(2)24(16-15-22-12-8-7-9-13-22)31-30(34)25-14-10-11-17-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h7-9,12-13,15-16,18-19,21,24-26,33H,6,10-11,14,17,20H2,1-5H3,(H,31,34)/b16-15+/t21-,24+,25+,26-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,1,2,3,16,17,4,5,18,13,14,19,6,7,27,30,8,9,29,20,28,10,11,12,15,32,31,34,33,35,36,37/E:(3,4)(8,9)(12,13)(18,19)(27,28)(35,36)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8;w13;;;s16;s16;s17;s15s18;;;;;;s21;;s9s27;s14;s22s26s29;s19s20s27;s15s29;d15;s28;s10s23;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s34;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;4.9174,.9542,0;4.3175,-.6738,0;.8675,7.0079,0;-.8675,7.0079,0;4.1411,.3157,0;0,6.5104,0;.8675,8.0131,0;-.8675,8.0131,0;0,8.5208,0;2.499,.9207,0;2.3292,1.9062,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4035,4.4653,0;4.5061,2.4172,0;2.5995,8.008,0;-1.7379,9.5105,0;.866,10.0208,0;4.6349,3.8255,0;0,3.7604,0;0,4.7604,0;3.0978,2.546,0;3.8663,3.1858,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;1,4.7604,0;1.735,8.5105,0;-1.735,8.5105,0;0,9.5208,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;4.8339,1.4472,0;3.9342,-.9948,0;1.3001,6.7573,0;-1.3002,6.7573,0;2.1147,.6009,0;1.86,2.0791,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;5.7233,4.081,0;5.0836,4.8496,0;5.7877,4.7852,0;4.1218,2.0973,0;4.8904,2.7371,0;4.826,2.0329,0;2.3483,7.5757,0;2.8508,8.4403,0;3.0318,7.7567,0;-1.238,9.512,0;-2.2379,9.5091,0;-1.7394,10.0105,0;1.116,9.5878,0;.616,10.4538,0;1.299,10.2708,0;4.315,4.2098,0;4.9548,3.4413,0;.5,3.7604,0;-.5,3.7604,0;-.5,4.7604,0;3.4176,2.1617,0;3.5464,3.5701,0;2.6308,3.7837,0;1.25,5.1934,0;

Duplicates CHEMBL101895_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p0.sdf

Formula	C₃₀H₄₂N₂O₅
MW	510.67
InChIKey	RWTCPTHRTYJIJO-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.66
logP	5.1734
PSA	80.26
MR	151.848
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.01927
PM7_Total_Energy_ev	-6099.70349
PM7_Electronic_Energy_ev	-65495.63215
PM7_Dipole_Debye	4.11768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	503.6
PM7_COSMO_Volue_cubic_ang	669.65
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.78
PM7_Global_Hardness_ev	4.39
PM7_Global_Softness_ev	0.22779043280182232
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-1.0975
PM7_Electrophilicity_ev	2.397465148063781
OPENEYE_Name	(1~{S},2~{R})-1-[(2~{R})-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidine-2-carboxamide
SMILES	c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCCN2CC(c3cc(c(c(c3)OC)OC)OC)O
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@H]1CCCCN1C[C@@H](c1cc(OC)c(c(c1)OC)OC)O)/C=C/c1ccccc1)C
InChI	1/C30H42N2O5/c1-6-21(2)24(16-15-22-12-8-7-9-13-22)31-30(34)25-14-10-11-17-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h7-9,12-13,15-16,18-19,21,24-26,33H,6,10-11,14,17,20H2,1-5H3,(H,31,34)/f/h31H
InChI_3D	1S/C30H42N2O5/c1-6-21(2)24(16-15-22-12-8-7-9-13-22)31-30(34)25-14-10-11-17-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h7-9,12-13,15-16,18-19,21,24-26,33H,6,10-11,14,17,20H2,1-5H3,(H,31,34)/b16-15+/t21-,24+,25+,26-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,1,2,3,16,17,4,5,18,13,14,19,6,7,27,30,8,9,29,20,28,10,11,12,15,32,31,34,33,35,36,37/E:(3,4)(8,9)(12,13)(18,19)(27,28)(35,36)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8;w13;;;s16;s16;s17;s15s18;;;;;;s21;;s9s27;s14;s22s26s29;s19s20s27;s15s29;d15;s28;s10s23;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s34;/rC:6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;4.9174,.9542,0;4.3175,-.6738,0;.8675,7.0079,0;-.8675,7.0079,0;4.1411,.3157,0;0,6.5104,0;.8675,8.0131,0;-.8675,8.0131,0;0,8.5208,0;2.499,.9207,0;2.3292,1.9062,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4035,4.4653,0;4.5061,2.4172,0;2.5995,8.008,0;-1.7379,9.5105,0;.866,10.0208,0;4.6349,3.8255,0;0,3.7604,0;0,4.7604,0;3.0978,2.546,0;3.8663,3.1858,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;1,4.7604,0;1.735,8.5105,0;-1.735,8.5105,0;0,9.5208,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;4.8339,1.4472,0;3.9342,-.9948,0;1.3001,6.7573,0;-1.3002,6.7573,0;2.1147,.6009,0;1.86,2.0791,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;5.7233,4.081,0;5.0836,4.8496,0;5.7877,4.7852,0;4.1218,2.0973,0;4.8904,2.7371,0;4.826,2.0329,0;2.3483,7.5757,0;2.8508,8.4403,0;3.0318,7.7567,0;-1.238,9.512,0;-2.2379,9.5091,0;-1.7394,10.0105,0;1.116,9.5878,0;.616,10.4538,0;1.299,10.2708,0;4.315,4.2098,0;4.9548,3.4413,0;.5,3.7604,0;-.5,3.7604,0;-.5,4.7604,0;3.4176,2.1617,0;3.5464,3.5701,0;2.6308,3.7837,0;1.25,5.1934,0;
Duplicates	CHEMBL101895_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p0.sdf