CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100972_p7 (1028)

Formula C₃₀H₄₁N₂O₅

MW 509.66

InChIKey JMHOQAAVNVCZOM-PKEZMLFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.08

logP 5.5369

PSA 78.3

MR 152.07

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.5458

PM7_Total_Energy_ev -6079.80503

PM7_Electronic_Energy_ev -64907.61863

PM7_Dipole_Debye 10.35545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.402

PM7_LUMO_Energy_ev -3.915

PM7_COSMO_Area_square_ang 489.86

PM7_COSMO_Volue_cubic_ang 669

PM7_Electron_Affinity_ev 3.915

PM7_Ionization_Energy_ev 11.402

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -7.6585

PM7_Electronigativity_ev 7.6585

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 7.833928442633899

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

SMILES c1ccc(cc1)C=CC(CC(C)C)NC(=O)C2CCCC[NH+]2CC(=O)c3cc(c(c(c3)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)C[N@@H+]1CCCC[C@H]1C(=O)N[C@@H](CC(C)C)/C=C/c1ccccc1

InChI 1/C30H40N2O5/c1-21(2)17-24(15-14-22-11-7-6-8-12-22)31-30(34)25-13-9-10-16-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h6-8,11-12,14-15,18-19,21,24-25H,9-10,13,16-17,20H2,1-5H3,(H,31,34)/p+1/fC30H41N2O5/h31-32H/q+1

InChI_3D 1S/C30H40N2O5/c1-21(2)17-24(15-14-22-11-7-6-8-12-22)31-30(34)25-13-9-10-16-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h6-8,11-12,14-15,18-19,21,24-25H,9-10,13,16-17,20H2,1-5H3,(H,31,34)/p+1/b15-14+/t24-,25+/m1/s1

AuxInfo 1/1/N:22,23,24,25,26,1,2,3,17,18,4,5,19,13,14,20,28,6,7,27,30,8,9,29,21,15,10,11,12,16,32,31,33,34,35,36,37/E:(1,2)(3,4)(7,8)(11,12)(18,19)(27,28)(35,36)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8;w13;s9;;;s17;s17;s18;s16s19;;;;;;s15;;s14s28;s22s23s28;s20s21s27;s16s29;d15;d16;s10s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s32;s31;/rC:4.5857,7.9899,0;4.7583,7.0049,0;3.6483,8.3383,0;3.9858,6.3618,0;2.8758,7.6952,0;-3.3984,4.7046,0;-3.0937,2.9966,0;3.0406,6.7037,0;-2.7563,3.938,0;-4.3879,4.5281,0;-4.0833,2.8201,0;-4.7354,3.585,0;1.6956,5.5841,0;1.8654,4.5986,0;-1.7718,4.1135,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3347,2.6231,0;5.6187,3.2158,0;-4.687,6.2342,0;-5.4046,1.7002,0;-6.3642,4.1742,0;-1.1275,3.3488,0;3.742,3.9072,0;2.8037,4.2529,0;4.6804,3.5615,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;-5.03,5.2948,0;-4.4207,1.8787,0;-5.7199,3.4094,0;4.97,8.3098,0;5.2278,6.8327,0;3.5642,8.8312,0;4.0721,5.8693,0;2.4071,7.8695,0;-3.2276,5.1746,0;-2.771,2.6147,0;1.2264,5.757,0;1.4811,4.2787,0;.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;3.8655,2.796,0;4.8038,2.4503,0;4.1618,2.154,0;5.4459,2.7466,0;5.7916,3.6849,0;6.0879,3.0429,0;-4.2174,6.0627,0;-5.1567,6.4056,0;-4.5156,6.7038,0;-5.4939,2.1922,0;-5.3154,1.2083,0;-5.8966,1.611,0;-5.9818,4.4963,0;-6.7466,3.852,0;-6.6863,4.5565,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.5692,3.438,0;3.9149,4.3764,0;2.9766,4.7221,0;4.8532,4.0307,0;2.7779,2.9303,0;.3221,2.3928,0;

Duplicates CHEMBL100972_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p7.sdf

Formula	C₃₀H₄₁N₂O₅
MW	509.66
InChIKey	JMHOQAAVNVCZOM-PKEZMLFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.08
logP	5.5369
PSA	78.3
MR	152.07
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.5458
PM7_Total_Energy_ev	-6079.80503
PM7_Electronic_Energy_ev	-64907.61863
PM7_Dipole_Debye	10.35545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.402
PM7_LUMO_Energy_ev	-3.915
PM7_COSMO_Area_square_ang	489.86
PM7_COSMO_Volue_cubic_ang	669
PM7_Electron_Affinity_ev	3.915
PM7_Ionization_Energy_ev	11.402
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-7.6585
PM7_Electronigativity_ev	7.6585
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	7.833928442633899
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S})-3-methyl-1-[(~{E})-styryl]butyl]-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C=CC(CC(C)C)NC(=O)C2CCCC[NH+]2CC(=O)c3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)C[N@@H+]1CCCC[C@H]1C(=O)N[C@@H](CC(C)C)/C=C/c1ccccc1
InChI	1/C30H40N2O5/c1-21(2)17-24(15-14-22-11-7-6-8-12-22)31-30(34)25-13-9-10-16-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h6-8,11-12,14-15,18-19,21,24-25H,9-10,13,16-17,20H2,1-5H3,(H,31,34)/p+1/fC30H41N2O5/h31-32H/q+1
InChI_3D	1S/C30H40N2O5/c1-21(2)17-24(15-14-22-11-7-6-8-12-22)31-30(34)25-13-9-10-16-32(25)20-26(33)23-18-27(35-3)29(37-5)28(19-23)36-4/h6-8,11-12,14-15,18-19,21,24-25H,9-10,13,16-17,20H2,1-5H3,(H,31,34)/p+1/b15-14+/t24-,25+/m1/s1
AuxInfo	1/1/N:22,23,24,25,26,1,2,3,17,18,4,5,19,13,14,20,28,6,7,27,30,8,9,29,21,15,10,11,12,16,32,31,33,34,35,36,37/E:(1,2)(3,4)(7,8)(11,12)(18,19)(27,28)(35,36)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8;w13;s9;;;s17;s17;s18;s16s19;;;;;;s15;;s14s28;s22s23s28;s20s21s27;s16s29;d15;d16;s10s24;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s32;s31;/rC:4.5857,7.9899,0;4.7583,7.0049,0;3.6483,8.3383,0;3.9858,6.3618,0;2.8758,7.6952,0;-3.3984,4.7046,0;-3.0937,2.9966,0;3.0406,6.7037,0;-2.7563,3.938,0;-4.3879,4.5281,0;-4.0833,2.8201,0;-4.7354,3.585,0;1.6956,5.5841,0;1.8654,4.5986,0;-1.7718,4.1135,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3347,2.6231,0;5.6187,3.2158,0;-4.687,6.2342,0;-5.4046,1.7002,0;-6.3642,4.1742,0;-1.1275,3.3488,0;3.742,3.9072,0;2.8037,4.2529,0;4.6804,3.5615,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;-5.03,5.2948,0;-4.4207,1.8787,0;-5.7199,3.4094,0;4.97,8.3098,0;5.2278,6.8327,0;3.5642,8.8312,0;4.0721,5.8693,0;2.4071,7.8695,0;-3.2276,5.1746,0;-2.771,2.6147,0;1.2264,5.757,0;1.4811,4.2787,0;.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;3.8655,2.796,0;4.8038,2.4503,0;4.1618,2.154,0;5.4459,2.7466,0;5.7916,3.6849,0;6.0879,3.0429,0;-4.2174,6.0627,0;-5.1567,6.4056,0;-4.5156,6.7038,0;-5.4939,2.1922,0;-5.3154,1.2083,0;-5.8966,1.611,0;-5.9818,4.4963,0;-6.7466,3.852,0;-6.6863,4.5565,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.5692,3.438,0;3.9149,4.3764,0;2.9766,4.7221,0;4.8532,4.0307,0;2.7779,2.9303,0;.3221,2.3928,0;
Duplicates	CHEMBL100972_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100972_p7.sdf