CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08240 (7813)

Formula C₁₇H₁₃ClNO₅P

MW 377.72

InChIKey RQAQWBFHPMSXKR-WKKFVWBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.29

PSA 105.67

MR 95.8443

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.55826

PM7_Total_Energy_ev -4371.52124

PM7_Electronic_Energy_ev -30939.90198

PM7_Dipole_Debye 5.35844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -1.514

PM7_COSMO_Area_square_ang 347.62

PM7_COSMO_Volue_cubic_ang 394.08

PM7_Electron_Affinity_ev 1.514

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 3.655484135667396

OPENEYE_Name [3-[(4-chlorophenyl)carbamoyl]-2-naphthyl] dihydrogen phosphate

SMILES c1ccc2cc(c(cc2c1)C(=O)Nc3ccc(cc3)Cl)OP(=O)(O)O

Canonical_SMILES Clc1ccc(cc1)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O

InChI 1/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)/f/h19,21-22H

InChI_3D 1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,16,14,13,15,17,25,18,19,20,21,22,23,24/E:(5,6)(7,8)(21,22,23)/F:1,2,3,4,7,8,5,6,9,10,11,12,16,14,13,15,17,25,18,19,21,22,20,23,24/E:(5,6)(7,8)(21,22)/rA:38nCCCCCCCCCCCCCCCCCNOOOOOPClHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3s9;d4s10s11;d9;s5d6;d10s13;s7d8;s13;s14s17;d17;;;;s15;d20s21s22s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.9375,.0043,0;6.0698,-1.4981,0;7.8079,-.4984,0;6.9403,-2.0008,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;6.0728,-.4981,0;3.4735,1.0079,0;7.8138,-1.5035,0;4.3408,-.4979,0;5.2069,.002,0;4.3407,-1.4979,0;4.9883,3.8833,0;5.9885,2.8836,0;3.9885,2.883,0;4.9888,1.8833,0;4.9885,2.8833,0;8.6797,-2.0036,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.9368,.5043,0;5.6364,-1.7475,0;8.2402,-.2472,0;6.9387,-2.5008,0;2.6037,-.9989,0;2.5999,2.0124,0;5.2069,.502,0;6.2384,3.3167,0;3.7384,3.316,0;

Duplicates DB08240

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08240.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08240.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08240.sdf

Formula	C₁₇H₁₃ClNO₅P
MW	377.72
InChIKey	RQAQWBFHPMSXKR-WKKFVWBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.29
PSA	105.67
MR	95.8443
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.55826
PM7_Total_Energy_ev	-4371.52124
PM7_Electronic_Energy_ev	-30939.90198
PM7_Dipole_Debye	5.35844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-1.514
PM7_COSMO_Area_square_ang	347.62
PM7_COSMO_Volue_cubic_ang	394.08
PM7_Electron_Affinity_ev	1.514
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	3.655484135667396
OPENEYE_Name	[3-[(4-chlorophenyl)carbamoyl]-2-naphthyl] dihydrogen phosphate
SMILES	c1ccc2cc(c(cc2c1)C(=O)Nc3ccc(cc3)Cl)OP(=O)(O)O
Canonical_SMILES	Clc1ccc(cc1)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O
InChI	1/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)/f/h19,21-22H
InChI_3D	1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,16,14,13,15,17,25,18,19,20,21,22,23,24/E:(5,6)(7,8)(21,22,23)/F:1,2,3,4,7,8,5,6,9,10,11,12,16,14,13,15,17,25,18,19,21,22,20,23,24/E:(5,6)(7,8)(21,22)/rA:38nCCCCCCCCCCCCCCCCCNOOOOOPClHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3s9;d4s10s11;d9;s5d6;d10s13;s7d8;s13;s14s17;d17;;;;s15;d20s21s22s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.9375,.0043,0;6.0698,-1.4981,0;7.8079,-.4984,0;6.9403,-2.0008,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;6.0728,-.4981,0;3.4735,1.0079,0;7.8138,-1.5035,0;4.3408,-.4979,0;5.2069,.002,0;4.3407,-1.4979,0;4.9883,3.8833,0;5.9885,2.8836,0;3.9885,2.883,0;4.9888,1.8833,0;4.9885,2.8833,0;8.6797,-2.0036,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.9368,.5043,0;5.6364,-1.7475,0;8.2402,-.2472,0;6.9387,-2.5008,0;2.6037,-.9989,0;2.5999,2.0124,0;5.2069,.502,0;6.2384,3.3167,0;3.7384,3.316,0;
Duplicates	DB08240
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08240.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08240.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08240.sdf