CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00376_s0_p7 (365)

Formula C₂₀H₃₂NO

MW 302.48

InChIKey HWHLPVGTWGOCJO-DRCUHBOTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.4826

PSA 24.67

MR 98.4895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.10087

PM7_Total_Energy_ev -3364.69384

PM7_Electronic_Energy_ev -29249.99764

PM7_Dipole_Debye 12.6712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.122

PM7_LUMO_Energy_ev -3.515

PM7_COSMO_Area_square_ang 348.52

PM7_COSMO_Volue_cubic_ang 411.07

PM7_Electron_Affinity_ev 3.515

PM7_Ionization_Energy_ev 12.122

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -7.8185

PM7_Electronigativity_ev 7.8185

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 7.102235651214128

OPENEYE_Name (1~{R})-1-cyclohexyl-1-phenyl-3-piperidin-1-ium-1-yl-propan-1-ol

SMILES c1ccc(cc1)C(C2CCCCC2)(CC[NH+]3CCCCC3)O

Canonical_SMILES O[C@@](c1ccccc1)(C1CCCCC1)CC[NH+]1CCCCC1

InChI 1/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/p+1/fC20H32NO/h21H/q+1

InChI_3D 1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/p+1/t20-/m0/s1

AuxInfo 1/1/N:1,7,10,2,3,8,9,11,12,4,5,13,14,18,15,16,19,6,17,20,21,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s10;s8;s9;s11;s12;s13s14;;s18;s6s17s18;s15s16s19;s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s22;s21;/rC:.4598,7.3011,0;.6382,6.3171,0;-.4796,7.644,0;-.1305,5.6695,0;-1.2484,6.9964,0;-1.0777,6.0058,0;-5.7649,3.7508,0;-5.2674,4.6183,0;-5.2674,2.8833,0;;-.8675,.4975,0;.8675,.4975,0;-4.2622,4.6183,0;-4.2622,2.8833,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7545,3.7508,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-3.0604,5.6431,0;.8422,7.6233,0;1.1086,6.1477,0;-.5667,8.1364,0;-.0413,5.1775,0;-1.7181,7.1679,0;-6.1482,3.4298,0;-6.1482,4.0718,0;-5.7375,4.7884,0;-5.181,5.1108,0;-5.181,2.3908,0;-5.7375,2.7132,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.35,5.1105,0;-3.793,4.7912,0;-3.793,2.7104,0;-4.35,2.3911,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.3721,3.4287,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.8903,6.1133,0;.3221,2.3928,0;

Duplicates DB00376_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p7.sdf

Formula	C₂₀H₃₂NO
MW	302.48
InChIKey	HWHLPVGTWGOCJO-DRCUHBOTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.4826
PSA	24.67
MR	98.4895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.10087
PM7_Total_Energy_ev	-3364.69384
PM7_Electronic_Energy_ev	-29249.99764
PM7_Dipole_Debye	12.6712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.122
PM7_LUMO_Energy_ev	-3.515
PM7_COSMO_Area_square_ang	348.52
PM7_COSMO_Volue_cubic_ang	411.07
PM7_Electron_Affinity_ev	3.515
PM7_Ionization_Energy_ev	12.122
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-7.8185
PM7_Electronigativity_ev	7.8185
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	7.102235651214128
OPENEYE_Name	(1~{R})-1-cyclohexyl-1-phenyl-3-piperidin-1-ium-1-yl-propan-1-ol
SMILES	c1ccc(cc1)C(C2CCCCC2)(CC[NH+]3CCCCC3)O
Canonical_SMILES	O[C@@](c1ccccc1)(C1CCCCC1)CC[NH+]1CCCCC1
InChI	1/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/p+1/fC20H32NO/h21H/q+1
InChI_3D	1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/p+1/t20-/m0/s1
AuxInfo	1/1/N:1,7,10,2,3,8,9,11,12,4,5,13,14,18,15,16,19,6,17,20,21,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s10;s8;s9;s11;s12;s13s14;;s18;s6s17s18;s15s16s19;s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s22;s21;/rC:.4598,7.3011,0;.6382,6.3171,0;-.4796,7.644,0;-.1305,5.6695,0;-1.2484,6.9964,0;-1.0777,6.0058,0;-5.7649,3.7508,0;-5.2674,4.6183,0;-5.2674,2.8833,0;;-.8675,.4975,0;.8675,.4975,0;-4.2622,4.6183,0;-4.2622,2.8833,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7545,3.7508,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-3.0604,5.6431,0;.8422,7.6233,0;1.1086,6.1477,0;-.5667,8.1364,0;-.0413,5.1775,0;-1.7181,7.1679,0;-6.1482,3.4298,0;-6.1482,4.0718,0;-5.7375,4.7884,0;-5.181,5.1108,0;-5.181,2.3908,0;-5.7375,2.7132,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.35,5.1105,0;-3.793,4.7912,0;-3.793,2.7104,0;-4.35,2.3911,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.3721,3.4287,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.8903,6.1133,0;.3221,2.3928,0;
Duplicates	DB00376_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00376_s0_p7.sdf