CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101895_s0_p7 (2040)

Formula C₃₀H₄₃N₂O₅

MW 511.68

InChIKey RWTCPTHRTYJIJO-DVJMCDCTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.66

logP 5.3876

PSA 81.46

MR 152.81

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.33314

PM7_Total_Energy_ev -6106.90183

PM7_Electronic_Energy_ev -67171.98631

PM7_Dipole_Debye 14.67192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.424

PM7_LUMO_Energy_ev -3.658

PM7_COSMO_Area_square_ang 488.15

PM7_COSMO_Volue_cubic_ang 672.58

PM7_Electron_Affinity_ev 3.658

PM7_Ionization_Energy_ev 11.424

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -7.541

PM7_Electronigativity_ev 7.541

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 7.3225187998969865

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]piperidin-1-ium-2-carboxamide

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

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@H]1CCCC[N@H+]1C[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)/p+1/fC30H43N2O5/h31-32H/q+1

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)/p+1/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:3.5504,8.7846,0;4.1924,8.0179,0;2.5644,8.6177,0;3.8449,7.0746,0;2.2169,7.6745,0;-3.4001,4.6999,0;-2.0732,5.8177,0;2.8554,6.8982,0;-2.4161,4.8783,0;-4.0477,5.4686,0;-2.7208,6.5865,0;-3.7114,6.4158,0;2.5096,5.9598,0;3.1494,5.1912,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.0506,2.0305,0;4.6804,3.5615,0;-5.3691,4.3488,0;-2.7627,8.997,0;-5.3401,7.005,0;3.3963,2.9689,0;-1.1275,3.3488,0;-1.7718,4.1135,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;-2.5366,3.4692,0;-5.0317,5.2901,0;-2.1207,8.2304,0;-4.3557,7.1806,0;3.7232,9.2538,0;4.685,8.1035,0;2.245,9.0024,0;4.1659,6.6913,0;1.7239,7.591,0;-3.5695,4.2294,0;-1.5808,5.9048,0;2.0169,5.8749,0;3.6422,5.2761,0;.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;2.5814,2.2034,0;3.5198,1.8577,0;2.8778,1.5613,0;4.5075,3.0923,0;4.8532,4.0307,0;5.1495,3.3886,0;-4.8984,4.1801,0;-5.8397,4.5175,0;-5.5378,3.8781,0;-3.1461,8.676,0;-2.3794,9.318,0;-3.0837,9.3804,0;-5.2524,6.5128,0;-5.4279,7.4973,0;-5.8324,6.9172,0;2.9272,3.1417,0;3.8655,2.796,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3894,4.4357,0;2.3345,4.4258,0;3.9149,4.3764,0;2.7779,2.9303,0;-2.4488,2.977,0;.3221,2.3928,0;

Duplicates CHEMBL101895_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p7.sdf

Formula	C₃₀H₄₃N₂O₅
MW	511.68
InChIKey	RWTCPTHRTYJIJO-DVJMCDCTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.66
logP	5.3876
PSA	81.46
MR	152.81
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.33314
PM7_Total_Energy_ev	-6106.90183
PM7_Electronic_Energy_ev	-67171.98631
PM7_Dipole_Debye	14.67192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.424
PM7_LUMO_Energy_ev	-3.658
PM7_COSMO_Area_square_ang	488.15
PM7_COSMO_Volue_cubic_ang	672.58
PM7_Electron_Affinity_ev	3.658
PM7_Ionization_Energy_ev	11.424
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-7.541
PM7_Electronigativity_ev	7.541
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	7.3225187998969865
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]piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCC[NH+]2CC(c3cc(c(c(c3)OC)OC)OC)O
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@H]1CCCC[N@H+]1C[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)/p+1/fC30H43N2O5/h31-32H/q+1
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)/p+1/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:3.5504,8.7846,0;4.1924,8.0179,0;2.5644,8.6177,0;3.8449,7.0746,0;2.2169,7.6745,0;-3.4001,4.6999,0;-2.0732,5.8177,0;2.8554,6.8982,0;-2.4161,4.8783,0;-4.0477,5.4686,0;-2.7208,6.5865,0;-3.7114,6.4158,0;2.5096,5.9598,0;3.1494,5.1912,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.0506,2.0305,0;4.6804,3.5615,0;-5.3691,4.3488,0;-2.7627,8.997,0;-5.3401,7.005,0;3.3963,2.9689,0;-1.1275,3.3488,0;-1.7718,4.1135,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;-2.5366,3.4692,0;-5.0317,5.2901,0;-2.1207,8.2304,0;-4.3557,7.1806,0;3.7232,9.2538,0;4.685,8.1035,0;2.245,9.0024,0;4.1659,6.6913,0;1.7239,7.591,0;-3.5695,4.2294,0;-1.5808,5.9048,0;2.0169,5.8749,0;3.6422,5.2761,0;.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;2.5814,2.2034,0;3.5198,1.8577,0;2.8778,1.5613,0;4.5075,3.0923,0;4.8532,4.0307,0;5.1495,3.3886,0;-4.8984,4.1801,0;-5.8397,4.5175,0;-5.5378,3.8781,0;-3.1461,8.676,0;-2.3794,9.318,0;-3.0837,9.3804,0;-5.2524,6.5128,0;-5.4279,7.4973,0;-5.8324,6.9172,0;2.9272,3.1417,0;3.8655,2.796,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3894,4.4357,0;2.3345,4.4258,0;3.9149,4.3764,0;2.7779,2.9303,0;-2.4488,2.977,0;.3221,2.3928,0;
Duplicates	CHEMBL101895_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101895_s0_p7.sdf