CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184055_p7 (98791)

Formula C₃₂H₄₀NO₃

MW 486.67

InChIKey UDZUMQUGNZBRMN-KARQBCCDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.26

logP 6.3421

PSA 50.97

MR 151.243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.11913

PM7_Total_Energy_ev -5536.20749

PM7_Electronic_Energy_ev -53947.12791

PM7_Dipole_Debye 11.96017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.257

PM7_LUMO_Energy_ev -3.263

PM7_COSMO_Area_square_ang 529.75

PM7_COSMO_Volue_cubic_ang 634.76

PM7_Electron_Affinity_ev 3.263

PM7_Ionization_Energy_ev 11.257

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -7.26

PM7_Electronigativity_ev 7.26

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 6.593395046284714

OPENEYE_Name 4-(4-benzhydryloxypiperidin-1-ium-1-yl)-1-[4-(2-hydroxy-1,1-dimethyl-ethyl)phenyl]butan-1-one

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

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

InChI 1/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3/p+1/fC32H40NO3/h33H/q+1

InChI_3D 1S/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3/p+1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,28,9,10,11,12,27,7,8,13,14,20,21,29,22,23,30,15,16,17,18,24,19,31,32,33,35,34,36/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(26,27)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;s20;s21;s20s21;;;s19;s27;s28;;s16s17;s18s25s26s30;s22s23s29;d19;s30;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;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;1.0602,7.1492,0;2.7683,6.8445,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;1.2367,8.1388,0;2.9448,7.8341,0;1.8269,6.5071,0;2.8892,-3.45,0;.424,-3.2319,0;2.1799,8.4862,0;1.6513,5.5226,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.5027,10.3846,0;3.4716,10.0335,0;2.4161,4.8783,0;1.7718,4.1135,0;1.1275,3.3488,0;2.6628,11.1935,0;1.7656,-2.1083,0;2.4872,10.2091,0;0,2.0104,0;.711,5.1824,0;2.8383,12.178,0;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;.5903,6.9784,0;3.1502,6.5218,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;.8534,8.4598,0;3.4155,8.0028,0;-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;1.4149,9.8924,0;1.5905,10.8769,0;1.0105,10.4724,0;3.5594,10.5257,0;3.3838,9.5412,0;3.9639,9.9457,0;2.7382,5.2607,0;2.7985,4.5562,0;2.1542,3.7914,0;1.3894,4.4357,0;1.5099,3.0266,0;.7451,3.6709,0;2.1705,11.2813,0;3.155,11.1057,0;2.149,-1.7873,0;2.456,12.5001,0;-.3221,2.3928,0;

Duplicates ChEBI184055_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p7.sdf

Formula	C₃₂H₄₀NO₃
MW	486.67
InChIKey	UDZUMQUGNZBRMN-KARQBCCDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.26
logP	6.3421
PSA	50.97
MR	151.243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.11913
PM7_Total_Energy_ev	-5536.20749
PM7_Electronic_Energy_ev	-53947.12791
PM7_Dipole_Debye	11.96017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.257
PM7_LUMO_Energy_ev	-3.263
PM7_COSMO_Area_square_ang	529.75
PM7_COSMO_Volue_cubic_ang	634.76
PM7_Electron_Affinity_ev	3.263
PM7_Ionization_Energy_ev	11.257
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-7.26
PM7_Electronigativity_ev	7.26
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	6.593395046284714
OPENEYE_Name	4-(4-benzhydryloxypiperidin-1-ium-1-yl)-1-[4-(2-hydroxy-1,1-dimethyl-ethyl)phenyl]butan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)CCCC(=O)c4ccc(cc4)C(C)(C)CO
Canonical_SMILES	OCC(c1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@H](CC1)OC(c1ccccc1)c1ccccc1)(C)C
InChI	1/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3/p+1/fC32H40NO3/h33H/q+1
InChI_3D	1S/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3/p+1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,28,9,10,11,12,27,7,8,13,14,20,21,29,22,23,30,15,16,17,18,24,19,31,32,33,35,34,36/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(26,27)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;s20;s21;s20s21;;;s19;s27;s28;;s16s17;s18s25s26s30;s22s23s29;d19;s30;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;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;1.0602,7.1492,0;2.7683,6.8445,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;1.2367,8.1388,0;2.9448,7.8341,0;1.8269,6.5071,0;2.8892,-3.45,0;.424,-3.2319,0;2.1799,8.4862,0;1.6513,5.5226,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.5027,10.3846,0;3.4716,10.0335,0;2.4161,4.8783,0;1.7718,4.1135,0;1.1275,3.3488,0;2.6628,11.1935,0;1.7656,-2.1083,0;2.4872,10.2091,0;0,2.0104,0;.711,5.1824,0;2.8383,12.178,0;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;.5903,6.9784,0;3.1502,6.5218,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;.8534,8.4598,0;3.4155,8.0028,0;-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;1.4149,9.8924,0;1.5905,10.8769,0;1.0105,10.4724,0;3.5594,10.5257,0;3.3838,9.5412,0;3.9639,9.9457,0;2.7382,5.2607,0;2.7985,4.5562,0;2.1542,3.7914,0;1.3894,4.4357,0;1.5099,3.0266,0;.7451,3.6709,0;2.1705,11.2813,0;3.155,11.1057,0;2.149,-1.7873,0;2.456,12.5001,0;-.3221,2.3928,0;
Duplicates	ChEBI184055_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p7.sdf