CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07010_t0 (6350)

Formula C₂₁H₁₇ClN₄O

MW 376.84

InChIKey PDJZASCRQRBYQS-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.0461

PSA 73.57

MR 106.304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.88563

PM7_Total_Energy_ev -4114.42899

PM7_Electronic_Energy_ev -33084.60519

PM7_Dipole_Debye 4.98014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 363.2

PM7_COSMO_Volue_cubic_ang 448.34

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.489795380968898

OPENEYE_Name ~{N}-benzyl-4-[4-(3-chlorophenyl)-1~{H}-pyrazol-3-yl]-1~{H}-pyrrole-2-carboxamide

SMILES c1ccc(cc1)CNC(=O)c2cc(c[nH]2)c3c(c[nH]n3)c4cccc(c4)Cl

Canonical_SMILES Clc1cccc(c1)c1c[nH]nc1c1c[nH]c(c1)C(=O)NCc1ccccc1

InChI 1/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)/f/h24-25H

InChI_3D 1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,10,21,11,12,16,13,14,17,15,19,18,20,27,23,25,24,22,26/E:(2,3)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d9;s10d11;d12s13;d6s7;d8s9;s14s15;d10;s19;s16;d18;s11s19;s12s22;s20s21;d20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s24;s25;/rC:-5.8152,1.8287,0;-5.0742,2.5003,0;-5.6097,.85,0;-1.5535,-3.5829,0;-.6028,-3.2726,0;-4.1181,2.1901,0;-4.6536,.5398,0;-2.2995,-2.9092,0;-1.1367,-1.6216,0;;1.3133,.9518,0;2.0846,-2.3494,0;-.3906,-2.2953,0;1.0015,0,0;1.2753,-1.7594,0;-3.9029,1.2082,0;-2.0949,-1.9251,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.9517,.8996,0;2.5887,-.8079,0;.5008,1.5426,0;2.8972,-1.7639,0;-2.0006,.591,0;-1.466,2.2385,0;-2.837,-1.2549,0;-6.2908,1.983,0;-5.1791,2.9892,0;-5.9816,.5158,0;-1.6575,-4.072,0;-.2318,-3.6077,0;-3.7477,2.5259,0;-4.5509,.0504,0;-2.7748,-3.0644,0;-1.0305,-1.133,0;-.2944,-.4041,0;1.789,1.1056,0;2.0831,-2.8494,0;-2.7974,1.3752,0;-3.106,.424,0;.5,2.0426,0;3.3723,-1.9199,0;-1.8964,.102,0;

Duplicates DB07010_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t0.sdf

Formula	C₂₁H₁₇ClN₄O
MW	376.84
InChIKey	PDJZASCRQRBYQS-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.0461
PSA	73.57
MR	106.304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.88563
PM7_Total_Energy_ev	-4114.42899
PM7_Electronic_Energy_ev	-33084.60519
PM7_Dipole_Debye	4.98014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	363.2
PM7_COSMO_Volue_cubic_ang	448.34
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.489795380968898
OPENEYE_Name	~{N}-benzyl-4-[4-(3-chlorophenyl)-1~{H}-pyrazol-3-yl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2cc(c[nH]2)c3c(c[nH]n3)c4cccc(c4)Cl
Canonical_SMILES	Clc1cccc(c1)c1c[nH]nc1c1c[nH]c(c1)C(=O)NCc1ccccc1
InChI	1/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)/f/h24-25H
InChI_3D	1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,10,21,11,12,16,13,14,17,15,19,18,20,27,23,25,24,22,26/E:(2,3)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d9;s10d11;d12s13;d6s7;d8s9;s14s15;d10;s19;s16;d18;s11s19;s12s22;s20s21;d20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s24;s25;/rC:-5.8152,1.8287,0;-5.0742,2.5003,0;-5.6097,.85,0;-1.5535,-3.5829,0;-.6028,-3.2726,0;-4.1181,2.1901,0;-4.6536,.5398,0;-2.2995,-2.9092,0;-1.1367,-1.6216,0;;1.3133,.9518,0;2.0846,-2.3494,0;-.3906,-2.2953,0;1.0015,0,0;1.2753,-1.7594,0;-3.9029,1.2082,0;-2.0949,-1.9251,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.9517,.8996,0;2.5887,-.8079,0;.5008,1.5426,0;2.8972,-1.7639,0;-2.0006,.591,0;-1.466,2.2385,0;-2.837,-1.2549,0;-6.2908,1.983,0;-5.1791,2.9892,0;-5.9816,.5158,0;-1.6575,-4.072,0;-.2318,-3.6077,0;-3.7477,2.5259,0;-4.5509,.0504,0;-2.7748,-3.0644,0;-1.0305,-1.133,0;-.2944,-.4041,0;1.789,1.1056,0;2.0831,-2.8494,0;-2.7974,1.3752,0;-3.106,.424,0;.5,2.0426,0;3.3723,-1.9199,0;-1.8964,.102,0;
Duplicates	DB07010_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07010_t0.sdf