CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07283 (6696)

Formula C₂₀H₁₉NO₂

MW 305.38

InChIKey VDOXYKGIKBUISK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 4.2666

PSA 42.23

MR 92.0783

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.0245

PM7_Total_Energy_ev -3489.63096

PM7_Electronic_Energy_ev -27776.59817

PM7_Dipole_Debye 3.52698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.242

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 311.25

PM7_COSMO_Volue_cubic_ang 371.98

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 8.242

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 2.3928952478283088

OPENEYE_Name 9-benzyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

SMILES c1ccc(cc1)Cn2c3c(cccc3C(=O)O)c4c2CCCC4

Canonical_SMILES OC(=O)c1cccc2c1n(Cc1ccccc1)c1c2CCCC1

InChI 1/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,18,19,4,7,8,16,5,6,17,20,12,11,9,10,14,13,15,21,22,23/E:(2,3)(7,8)(22,23)/F:1,2,3,18,19,4,7,8,16,5,6,17,20,12,11,9,10,14,13,15,21,23,22/E:(2,3)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;s5;d6;s9;d7s8;d9s10;d11;s10;s11;s14;s16;s17s18;s12;s13s14s20;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:2.46,5.8824,0;3.3282,5.3861,0;1.5932,5.3837,0;.3065,-.9587,0;1.2916,-1.175,0;;3.3296,4.3809,0;1.5946,4.3785,0;1.9631,-.4291,0;.6786,.7423,0;2.9631,-.4326,0;2.4628,3.872,0;1.6566,.5296,0;3.2835,.528,0;.3754,1.6952,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;2.4642,2.872,0;2.4666,1.122,0;1.0491,2.4343,0;-.6014,1.9091,0;2.4594,6.3824,0;3.7605,5.6373,0;1.1602,5.6337,0;-.0302,-1.3284,0;1.4445,-1.651,0;-.4884,.107,0;3.7637,4.1328,0;1.1612,4.1292,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;2.9642,2.8727,0;1.9642,2.8713,0;-.753,2.3856,0;

Duplicates DB07283

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07283.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07283.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07283.sdf

Formula	C₂₀H₁₉NO₂
MW	305.38
InChIKey	VDOXYKGIKBUISK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	4.2666
PSA	42.23
MR	92.0783
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.0245
PM7_Total_Energy_ev	-3489.63096
PM7_Electronic_Energy_ev	-27776.59817
PM7_Dipole_Debye	3.52698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.242
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	311.25
PM7_COSMO_Volue_cubic_ang	371.98
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	8.242
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	2.3928952478283088
OPENEYE_Name	9-benzyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
SMILES	c1ccc(cc1)Cn2c3c(cccc3C(=O)O)c4c2CCCC4
Canonical_SMILES	OC(=O)c1cccc2c1n(Cc1ccccc1)c1c2CCCC1
InChI	1/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,18,19,4,7,8,16,5,6,17,20,12,11,9,10,14,13,15,21,22,23/E:(2,3)(7,8)(22,23)/F:1,2,3,18,19,4,7,8,16,5,6,17,20,12,11,9,10,14,13,15,21,23,22/E:(2,3)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;s5;d6;s9;d7s8;d9s10;d11;s10;s11;s14;s16;s17s18;s12;s13s14s20;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:2.46,5.8824,0;3.3282,5.3861,0;1.5932,5.3837,0;.3065,-.9587,0;1.2916,-1.175,0;;3.3296,4.3809,0;1.5946,4.3785,0;1.9631,-.4291,0;.6786,.7423,0;2.9631,-.4326,0;2.4628,3.872,0;1.6566,.5296,0;3.2835,.528,0;.3754,1.6952,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;2.4642,2.872,0;2.4666,1.122,0;1.0491,2.4343,0;-.6014,1.9091,0;2.4594,6.3824,0;3.7605,5.6373,0;1.1602,5.6337,0;-.0302,-1.3284,0;1.4445,-1.651,0;-.4884,.107,0;3.7637,4.1328,0;1.1612,4.1292,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;2.9642,2.8727,0;1.9642,2.8713,0;-.753,2.3856,0;
Duplicates	DB07283
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07283.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07283.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07283.sdf