CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192413_p7 (106032)

Formula C₃₂H₃₇NO₄

MW 499.65

InChIKey XGHOVGYJHWQGCC-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.8

logP 6.4344

PSA 68.04

MR 151.853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.01947

PM7_Total_Energy_ev -5795.8918

PM7_Electronic_Energy_ev -60020.35746

PM7_Dipole_Debye 8.67306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 493.15

PM7_COSMO_Volue_cubic_ang 633.06

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 2.2318864068441067

OPENEYE_Name 2-[4-[4-(4-benzhydryloxypiperidin-1-ium-1-yl)butanoyl]phenyl]-2-methyl-propanoate

SMILES c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)CCCC(=O)c4ccc(cc4)C(C(=O)[O-])(C)C

Canonical_SMILES OC(=O)C(c1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@H](CC1)OC(c1ccccc1)c1ccccc1)(C)C

InChI 1/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)/f/h33H

InChI_3D 1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)/p+1

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,29,9,10,11,12,28,7,8,13,14,21,22,30,23,24,15,16,17,18,25,19,31,20,32,33,34,35,36,37/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(25,26)(35,36)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;;s21;s22;s21s22;;;s19;s28;s29;s16s17;s18s20s26s27;s23s24s30;d19;d20;s20;s25s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;-4.6869,6.2342,0;-4.3823,4.5261,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;-5.6765,6.0577,0;-5.3719,4.3496,0;-4.0449,5.4675,0;2.8892,-3.45,0;.424,-3.2319,0;-6.024,5.1145,0;-3.0604,5.6431,0;-8.7313,4.6317,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.9224,5.7917,0;-7.5713,3.8228,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-7.7468,4.8072,0;0,2.0104,0;-2.7202,6.5835,0;-9.0715,3.6913,0;-9.3756,5.3964,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;-4.5162,6.7041,0;-4.0596,4.1442,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-5.9975,6.441,0;-5.5406,3.879,0;-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;-.321,-.3833,0;-7.4302,5.8795,0;-8.4147,5.7039,0;-8.0102,6.2839,0;-8.0635,3.735,0;-7.079,3.9106,0;-7.4835,3.3305,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.149,-1.7873,0;.3221,2.3928,0;

Duplicates ChEBI192413_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p7.sdf

Formula	C₃₂H₃₇NO₄
MW	499.65
InChIKey	XGHOVGYJHWQGCC-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.8
logP	6.4344
PSA	68.04
MR	151.853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.01947
PM7_Total_Energy_ev	-5795.8918
PM7_Electronic_Energy_ev	-60020.35746
PM7_Dipole_Debye	8.67306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	493.15
PM7_COSMO_Volue_cubic_ang	633.06
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	2.2318864068441067
OPENEYE_Name	2-[4-[4-(4-benzhydryloxypiperidin-1-ium-1-yl)butanoyl]phenyl]-2-methyl-propanoate
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)CCCC(=O)c4ccc(cc4)C(C(=O)[O-])(C)C
Canonical_SMILES	OC(=O)C(c1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@H](CC1)OC(c1ccccc1)c1ccccc1)(C)C
InChI	1/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)/f/h33H
InChI_3D	1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)/p+1
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,29,9,10,11,12,28,7,8,13,14,21,22,30,23,24,15,16,17,18,25,19,31,20,32,33,34,35,36,37/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(25,26)(35,36)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;;s21;s22;s21s22;;;s19;s28;s29;s16s17;s18s20s26s27;s23s24s30;d19;d20;s20;s25s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;-4.6869,6.2342,0;-4.3823,4.5261,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;-5.6765,6.0577,0;-5.3719,4.3496,0;-4.0449,5.4675,0;2.8892,-3.45,0;.424,-3.2319,0;-6.024,5.1145,0;-3.0604,5.6431,0;-8.7313,4.6317,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.9224,5.7917,0;-7.5713,3.8228,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-7.7468,4.8072,0;0,2.0104,0;-2.7202,6.5835,0;-9.0715,3.6913,0;-9.3756,5.3964,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;-4.5162,6.7041,0;-4.0596,4.1442,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-5.9975,6.441,0;-5.5406,3.879,0;-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;-.321,-.3833,0;-7.4302,5.8795,0;-8.4147,5.7039,0;-8.0102,6.2839,0;-8.0635,3.735,0;-7.079,3.9106,0;-7.4835,3.3305,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.149,-1.7873,0;.3221,2.3928,0;
Duplicates	ChEBI192413_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192413_p7.sdf