CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00333_s0_p7 (311)

Formula C₂₁H₂₈NO

MW 310.46

InChIKey USSIQXCVUWKGNF-OMMDDOQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 2.8749

PSA 21.51

MR 98.5877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.15064

PM7_Total_Energy_ev -3431.97928

PM7_Electronic_Energy_ev -30336.24812

PM7_Dipole_Debye 12.09405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.094

PM7_LUMO_Energy_ev -3.565

PM7_COSMO_Area_square_ang 338.14

PM7_COSMO_Volue_cubic_ang 424.58

PM7_Electron_Affinity_ev 3.565

PM7_Ionization_Energy_ev 12.094

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -7.8295

PM7_Electronigativity_ev 7.8295

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 7.187369005745105

OPENEYE_Name dimethyl-[(1~{S})-1-methyl-4-oxo-3,3-diphenyl-hexyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)CC)CC(C)[NH+](C)C

Canonical_SMILES CCC(=O)C(c1ccccc1)(c1ccccc1)C[C@@H]([NH+](C)C)C

InChI 1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1/fC21H28NO/h22H/q+1

InChI_3D 1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,13,21,22,23/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s13s14;;s15s19;s11s12s13s19;s16s17s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;1,3.7604,0;2,5.4925,0;-2,2.7604,0;-3,4.7604,0;-4,3.7604,0;1.5,4.6264,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,3.7604,0;1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;1.567,5.7425,0;2.25,5.9255,0;2.433,5.2425,0;-2.5,2.7604,0;-1.5,2.7604,0;-2,2.2604,0;-2.5,4.7604,0;-3.5,4.7604,0;-3,5.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;1.933,4.3764,0;1.067,4.8764,0;-1,3.2604,0;-1,4.2604,0;-2,4.2604,0;-3,3.2604,0;

Duplicates DB00333_s0_p7;DB13515_p7;DB15198_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p7.sdf

Formula	C₂₁H₂₈NO
MW	310.46
InChIKey	USSIQXCVUWKGNF-OMMDDOQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	2.8749
PSA	21.51
MR	98.5877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.15064
PM7_Total_Energy_ev	-3431.97928
PM7_Electronic_Energy_ev	-30336.24812
PM7_Dipole_Debye	12.09405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.094
PM7_LUMO_Energy_ev	-3.565
PM7_COSMO_Area_square_ang	338.14
PM7_COSMO_Volue_cubic_ang	424.58
PM7_Electron_Affinity_ev	3.565
PM7_Ionization_Energy_ev	12.094
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-7.8295
PM7_Electronigativity_ev	7.8295
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	7.187369005745105
OPENEYE_Name	dimethyl-[(1~{S})-1-methyl-4-oxo-3,3-diphenyl-hexyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)CC)CC(C)[NH+](C)C
Canonical_SMILES	CCC(=O)C(c1ccccc1)(c1ccccc1)C[C@@H]([NH+](C)C)C
InChI	1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1/fC21H28NO/h22H/q+1
InChI_3D	1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,13,21,22,23/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s13s14;;s15s19;s11s12s13s19;s16s17s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;1,3.7604,0;2,5.4925,0;-2,2.7604,0;-3,4.7604,0;-4,3.7604,0;1.5,4.6264,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,3.7604,0;1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;1.567,5.7425,0;2.25,5.9255,0;2.433,5.2425,0;-2.5,2.7604,0;-1.5,2.7604,0;-2,2.2604,0;-2.5,4.7604,0;-3.5,4.7604,0;-3,5.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;1.933,4.3764,0;1.067,4.8764,0;-1,3.2604,0;-1,4.2604,0;-2,4.2604,0;-3,3.2604,0;
Duplicates	DB00333_s0_p7;DB13515_p7;DB15198_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p7.sdf