CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105986_s0_p7 (6264)

Formula C₃₂H₅₀N₂O

MW 478.76

InChIKey VCBMVUPAVJTUCJ-OXLSNBDSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 85

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.3

logP 5.2572

PSA 29.11

MR 156.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 273.14185

PM7_Total_Energy_ev -5259.62923

PM7_Electronic_Energy_ev -57035.17858

PM7_Dipole_Debye 22.7548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.598

PM7_LUMO_Energy_ev -6.011

PM7_COSMO_Area_square_ang 533.76

PM7_COSMO_Volue_cubic_ang 673.89

PM7_Electron_Affinity_ev 6.011

PM7_Ionization_Energy_ev 12.598

PM7_Energy_Gap_ev 6.587

PM7_Global_Hardness_ev 3.2935

PM7_Global_Softness_ev 0.3036283588887202

PM7_Chemical_Potential_ev -9.3045

PM7_Electronigativity_ev 9.3045

PM7_Back_Donation_Energy_ev -0.823375

PM7_Electrophilicity_ev 13.143118301199332

OPENEYE_Name (~{R})-cyclohexylmethyl-[(2~{S})-4-[4-hydroxy-4-(3-phenylpropyl)piperidin-1-ium-1-yl]-2-phenyl-butyl]-methyl-ammonium

SMILES c1ccc(cc1)CCCC2(CC[NH+](CC2)CCC(c3ccccc3)C[NH+](C)CC4CCCCC4)O

Canonical_SMILES C[N@@H+](C[C@H](c1ccccc1)CC[N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)CC1CCCCC1

InChI 1/C32H48N2O/c1-33(26-29-14-7-3-8-15-29)27-31(30-17-9-4-10-18-30)19-23-34-24-21-32(35,22-25-34)20-11-16-28-12-5-2-6-13-28/h2,4-6,9-10,12-13,17-18,29,31,35H,3,7-8,11,14-16,19-27H2,1H3/p+2/fC32H50N2O/h33-34H/q+2

InChI_3D 1S/C32H48N2O/c1-33(26-29-14-7-3-8-15-29)27-31(30-17-9-4-10-18-30)19-23-34-24-21-32(35,22-25-34)20-11-16-28-12-5-2-6-13-28/h2,4-6,9-10,12-13,17-18,29,31,35H,3,7-8,11,14-16,19-27H2,1H3/p+2/t31-/m1/s1

AuxInfo 1/1/N:24,1,13,2,3,4,14,15,5,6,28,7,8,16,17,25,9,10,29,27,18,19,30,20,21,26,31,11,22,12,32,23,34,33,35/E:(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)(21,22)(24,25)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;;s18;s19;s16s17;s18s19;;s11;s22;s23;s25s27;;s29;;s12s29s31;s20s21s30;s24s26s31;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s33;s34;/rC:4.3405,-5.183,0;-5.292,2.4555,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.3526,2.1126,0;-5.4704,3.4395,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-3.5838,2.7603,0;-4.7017,4.0871,0;3.0497,-3.6417,0;-3.7545,3.7508,0;-7.4577,8.8523,0;-7.1147,7.913,0;-6.8202,9.6228,0;-6.1241,7.7423,0;-5.8295,9.4521,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.4765,8.511,0;;-2.9399,7.0522,0;2.4077,-2.875,0;-4.349,7.1727,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;0,2.0104,0;-3.7047,6.4079,0;-1.1236,-1.3417,0;4.6615,-5.5663,0;-5.6744,2.1334,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.2655,1.6203,0;-5.9408,3.6089,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-3.1141,2.5888,0;-4.7909,4.5791,0;-7.781,9.2338,0;-7.89,8.601,0;-7.6069,7.8252,0;-7.1132,7.413,0;-6.6514,10.0935,0;-7.2546,9.8702,0;-6.2942,7.2721,0;-5.6911,7.4923,0;-5.3378,9.5428,0;-5.8325,9.9521,0;-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;-5.045,8.7636,0;-2.6178,6.6698,0;-3.2621,7.4346,0;-2.5575,7.3743,0;2.0243,-3.196,0;2.791,-2.554,0;-4.7314,6.8505,0;-3.9666,7.4948,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-.9521,-1.8113,0;.3221,2.3928,0;-4.0871,6.0857,0;

Duplicates CHEMBL105986_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p7.sdf

Formula	C₃₂H₅₀N₂O
MW	478.76
InChIKey	VCBMVUPAVJTUCJ-OXLSNBDSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	85
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.3
logP	5.2572
PSA	29.11
MR	156.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	273.14185
PM7_Total_Energy_ev	-5259.62923
PM7_Electronic_Energy_ev	-57035.17858
PM7_Dipole_Debye	22.7548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.598
PM7_LUMO_Energy_ev	-6.011
PM7_COSMO_Area_square_ang	533.76
PM7_COSMO_Volue_cubic_ang	673.89
PM7_Electron_Affinity_ev	6.011
PM7_Ionization_Energy_ev	12.598
PM7_Energy_Gap_ev	6.587
PM7_Global_Hardness_ev	3.2935
PM7_Global_Softness_ev	0.3036283588887202
PM7_Chemical_Potential_ev	-9.3045
PM7_Electronigativity_ev	9.3045
PM7_Back_Donation_Energy_ev	-0.823375
PM7_Electrophilicity_ev	13.143118301199332
OPENEYE_Name	(~{R})-cyclohexylmethyl-[(2~{S})-4-[4-hydroxy-4-(3-phenylpropyl)piperidin-1-ium-1-yl]-2-phenyl-butyl]-methyl-ammonium
SMILES	c1ccc(cc1)CCCC2(CC[NH+](CC2)CCC(c3ccccc3)C[NH+](C)CC4CCCCC4)O
Canonical_SMILES	C[N@@H+](C[C@H](c1ccccc1)CC[N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)CC1CCCCC1
InChI	1/C32H48N2O/c1-33(26-29-14-7-3-8-15-29)27-31(30-17-9-4-10-18-30)19-23-34-24-21-32(35,22-25-34)20-11-16-28-12-5-2-6-13-28/h2,4-6,9-10,12-13,17-18,29,31,35H,3,7-8,11,14-16,19-27H2,1H3/p+2/fC32H50N2O/h33-34H/q+2
InChI_3D	1S/C32H48N2O/c1-33(26-29-14-7-3-8-15-29)27-31(30-17-9-4-10-18-30)19-23-34-24-21-32(35,22-25-34)20-11-16-28-12-5-2-6-13-28/h2,4-6,9-10,12-13,17-18,29,31,35H,3,7-8,11,14-16,19-27H2,1H3/p+2/t31-/m1/s1
AuxInfo	1/1/N:24,1,13,2,3,4,14,15,5,6,28,7,8,16,17,25,9,10,29,27,18,19,30,20,21,26,31,11,22,12,32,23,34,33,35/E:(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)(21,22)(24,25)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;;s18;s19;s16s17;s18s19;;s11;s22;s23;s25s27;;s29;;s12s29s31;s20s21s30;s24s26s31;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s33;s34;/rC:4.3405,-5.183,0;-5.292,2.4555,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.3526,2.1126,0;-5.4704,3.4395,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-3.5838,2.7603,0;-4.7017,4.0871,0;3.0497,-3.6417,0;-3.7545,3.7508,0;-7.4577,8.8523,0;-7.1147,7.913,0;-6.8202,9.6228,0;-6.1241,7.7423,0;-5.8295,9.4521,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.4765,8.511,0;;-2.9399,7.0522,0;2.4077,-2.875,0;-4.349,7.1727,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;0,2.0104,0;-3.7047,6.4079,0;-1.1236,-1.3417,0;4.6615,-5.5663,0;-5.6744,2.1334,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.2655,1.6203,0;-5.9408,3.6089,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-3.1141,2.5888,0;-4.7909,4.5791,0;-7.781,9.2338,0;-7.89,8.601,0;-7.6069,7.8252,0;-7.1132,7.413,0;-6.6514,10.0935,0;-7.2546,9.8702,0;-6.2942,7.2721,0;-5.6911,7.4923,0;-5.3378,9.5428,0;-5.8325,9.9521,0;-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;-5.045,8.7636,0;-2.6178,6.6698,0;-3.2621,7.4346,0;-2.5575,7.3743,0;2.0243,-3.196,0;2.791,-2.554,0;-4.7314,6.8505,0;-3.9666,7.4948,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-.9521,-1.8113,0;.3221,2.3928,0;-4.0871,6.0857,0;
Duplicates	CHEMBL105986_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p7.sdf