CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01625 (1860)

Formula C₂₃H₃₃N₂O

MW 353.53

InChIKey JTPUMZTWMWIVPA-CAJZUGQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 4.8118

PSA 43.09

MR 109.13

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.10989

PM7_Total_Energy_ev -3932.1551

PM7_Electronic_Energy_ev -37454.20216

PM7_Dipole_Debye 8.72996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.072

PM7_LUMO_Energy_ev -3.304

PM7_COSMO_Area_square_ang 371.48

PM7_COSMO_Volue_cubic_ang 483.45

PM7_Electron_Affinity_ev 3.304

PM7_Ionization_Energy_ev 12.072

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -7.688

PM7_Electronigativity_ev 7.688

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 6.741029197080292

OPENEYE_Name (4-amino-4-oxo-3,3-diphenyl-butyl)-diisopropyl-methyl-ammonium

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

Canonical_SMILES CC([N+](C(C)C)(CCC(c1ccccc1)(c1ccccc1)C(=O)N)C)C

InChI 1/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1/fC23H33N2O/h24H2/q+1

InChI_3D 1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1

AuxInfo 1/5/N:14,15,16,17,18,1,2,3,4,5,6,7,8,9,10,19,20,21,22,11,12,13,23,24,25,26/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/F:m/E:m/CRV:25+1,26-1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s19;s14s15;s16s17;s11s12s13s19;s13;s18s20s21s22;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;s18;s19;s19;s20;s20;s21;s22;s24;s24;/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;-3,1.7604,0;-4,2.7604,0;-5,3.7604,0;-4,4.7604,0;-3,4.7604,0;-1,3.7604,0;-2,3.7604,0;-3,2.7604,0;-4,3.7604,0;0,3.7604,0;1.5,2.8944,0;-3,3.7604,0;1.5,4.6264,0;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;-2.5,1.7604,0;-3.5,1.7604,0;-3,1.2604,0;-4,2.2604,0;-4,3.2604,0;-4.5,2.7604,0;-5,3.2604,0;-5,4.2604,0;-5.5,3.7604,0;-4.5,4.7604,0;-3.5,4.7604,0;-4,5.2604,0;-3.5,4.7604,0;-2.5,4.7604,0;-3,5.2604,0;-1,3.2604,0;-1,4.2604,0;-2,3.2604,0;-2,4.2604,0;-2.5,2.7604,0;-4,3.2604,0;1.25,2.4614,0;2,2.8944,0;

Duplicates DB01625

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01625.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01625.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01625.sdf

Formula	C₂₃H₃₃N₂O
MW	353.53
InChIKey	JTPUMZTWMWIVPA-CAJZUGQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	4.8118
PSA	43.09
MR	109.13
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.10989
PM7_Total_Energy_ev	-3932.1551
PM7_Electronic_Energy_ev	-37454.20216
PM7_Dipole_Debye	8.72996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.072
PM7_LUMO_Energy_ev	-3.304
PM7_COSMO_Area_square_ang	371.48
PM7_COSMO_Volue_cubic_ang	483.45
PM7_Electron_Affinity_ev	3.304
PM7_Ionization_Energy_ev	12.072
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-7.688
PM7_Electronigativity_ev	7.688
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	6.741029197080292
OPENEYE_Name	(4-amino-4-oxo-3,3-diphenyl-butyl)-diisopropyl-methyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CC[N+](C)(C(C)C)C(C)C
Canonical_SMILES	CC([N+](C(C)C)(CCC(c1ccccc1)(c1ccccc1)C(=O)N)C)C
InChI	1/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1/fC23H33N2O/h24H2/q+1
InChI_3D	1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1
AuxInfo	1/5/N:14,15,16,17,18,1,2,3,4,5,6,7,8,9,10,19,20,21,22,11,12,13,23,24,25,26/E:(1,2,3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)/F:m/E:m/CRV:25+1,26-1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s19;s14s15;s16s17;s11s12s13s19;s13;s18s20s21s22;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;s18;s19;s19;s20;s20;s21;s22;s24;s24;/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;-3,1.7604,0;-4,2.7604,0;-5,3.7604,0;-4,4.7604,0;-3,4.7604,0;-1,3.7604,0;-2,3.7604,0;-3,2.7604,0;-4,3.7604,0;0,3.7604,0;1.5,2.8944,0;-3,3.7604,0;1.5,4.6264,0;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;-2.5,1.7604,0;-3.5,1.7604,0;-3,1.2604,0;-4,2.2604,0;-4,3.2604,0;-4.5,2.7604,0;-5,3.2604,0;-5,4.2604,0;-5.5,3.7604,0;-4.5,4.7604,0;-3.5,4.7604,0;-4,5.2604,0;-3.5,4.7604,0;-2.5,4.7604,0;-3,5.2604,0;-1,3.2604,0;-1,4.2604,0;-2,3.2604,0;-2,4.2604,0;-2.5,2.7604,0;-4,3.2604,0;1.25,2.4614,0;2,2.8944,0;
Duplicates	DB01625
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01625.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01625.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01625.sdf