CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08918_p0 (8537)

Formula C₁₅H₂₂N₂O

MW 246.35

InChIKey GJJFMKBJSRMPLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.4717

PSA 46.33

MR 73.4364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.50213

PM7_Total_Energy_ev -2806.49075

PM7_Electronic_Energy_ev -21204.89238

PM7_Dipole_Debye 5.77461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev 0.032

PM7_COSMO_Area_square_ang 279.16

PM7_COSMO_Volue_cubic_ang 333.94

PM7_Electron_Affinity_ev -0.032

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 2.250362170007668

OPENEYE_Name (1~{S},2~{R})-2-(aminomethyl)-~{N},~{N}-diethyl-1-phenyl-cyclopropanecarboxamide

SMILES c1ccc(cc1)C2(CC2CN)C(=O)N(CC)CC

Canonical_SMILES NC[C@@H]1C[C@]1(c1ccccc1)C(=O)N(CC)CC

InChI 1/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3

InChI_3D 1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1

AuxInfo 1/0/N:11,12,14,15,1,2,3,4,5,8,13,6,9,7,10,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/rA:40cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7s8s9;;;s9;s11;s12;s13;s7s14s15;d7;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7232,4.0655,0;-.9865,3.9351,0;-.344,4.7014,0;0,3.7604,0;4.0339,5.3542,0;.7778,6.5366,0;-1.4699,6.0411,0;3.0492,5.1798,0;1.4212,5.7711,0;-2.1132,6.8067,0;2.0645,5.0055,0;2.3665,3.3,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4196,4.1851,0;-1.1577,3.4653,0;.0887,4.9518,0;4.1211,4.8619,0;3.9467,5.8465,0;4.5262,5.4414,0;1.1606,6.8583,0;.3951,6.215,0;.4562,6.9194,0;-1.0871,6.3628,0;-1.8527,5.7195,0;2.962,5.6722,0;3.1364,4.6875,0;1.0384,5.4494,0;1.804,6.0927,0;-1.9425,7.2767,0;-2.6056,6.7195,0;

Duplicates DB08918_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p0.sdf

Formula	C₁₅H₂₂N₂O
MW	246.35
InChIKey	GJJFMKBJSRMPLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.4717
PSA	46.33
MR	73.4364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.50213
PM7_Total_Energy_ev	-2806.49075
PM7_Electronic_Energy_ev	-21204.89238
PM7_Dipole_Debye	5.77461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	0.032
PM7_COSMO_Area_square_ang	279.16
PM7_COSMO_Volue_cubic_ang	333.94
PM7_Electron_Affinity_ev	-0.032
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	2.250362170007668
OPENEYE_Name	(1~{S},2~{R})-2-(aminomethyl)-~{N},~{N}-diethyl-1-phenyl-cyclopropanecarboxamide
SMILES	c1ccc(cc1)C2(CC2CN)C(=O)N(CC)CC
Canonical_SMILES	NC[C@@H]1C[C@]1(c1ccccc1)C(=O)N(CC)CC
InChI	1/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3
InChI_3D	1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1
AuxInfo	1/0/N:11,12,14,15,1,2,3,4,5,8,13,6,9,7,10,16,17,18/E:(1,2)(3,4)(6,7)(8,9)/rA:40cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s7s8s9;;;s9;s11;s12;s13;s7s14s15;d7;s1;s2;s3;s4;s5;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7232,4.0655,0;-.9865,3.9351,0;-.344,4.7014,0;0,3.7604,0;4.0339,5.3542,0;.7778,6.5366,0;-1.4699,6.0411,0;3.0492,5.1798,0;1.4212,5.7711,0;-2.1132,6.8067,0;2.0645,5.0055,0;2.3665,3.3,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4196,4.1851,0;-1.1577,3.4653,0;.0887,4.9518,0;4.1211,4.8619,0;3.9467,5.8465,0;4.5262,5.4414,0;1.1606,6.8583,0;.3951,6.215,0;.4562,6.9194,0;-1.0871,6.3628,0;-1.8527,5.7195,0;2.962,5.6722,0;3.1364,4.6875,0;1.0384,5.4494,0;1.804,6.0927,0;-1.9425,7.2767,0;-2.6056,6.7195,0;
Duplicates	DB08918_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08918_p0.sdf