CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13070 (10832)

Formula C₂₃H₂₃BrCl₂N₄O

MW 522.27

InChIKey HMXDWDSNPRNUKI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.9

logP 6.6305

PSA 50.16

MR 133.414

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.93242

PM7_Total_Energy_ev -4929.97191

PM7_Electronic_Energy_ev -43687.14473

PM7_Dipole_Debye 3.6968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 460.92

PM7_COSMO_Volue_cubic_ang 547.21

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 3.4365001303780964

OPENEYE_Name 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-~{N}-(1-piperidyl)pyrazole-3-carboxamide

SMILES c1cc(ccc1c2c(c(nn2c3ccc(cc3Cl)Cl)C(=O)NN4CCCCC4)CC)Br

Canonical_SMILES CCc1c(nn(c1c1ccc(cc1)Br)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1

InChI 1/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)/f/h28H

InChI_3D 1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)

AuxInfo 1/1/N:22,23,17,18,19,1,2,5,6,4,3,20,21,7,8,13,11,9,12,10,15,14,16,31,29,30,24,27,26,25,28/E:(4,5)(6,7)(8,9)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;;s3;s4d7;s7d10;s5d6;s8d9;s9;s15;;s17;s17;s18;s19;;s9s22;d15;s10s14s24;s20s21;s16s26;d16;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s27;/rC:-1.9907,8.3755,0;-3.3927,7.3534,0;-.193,7.7775,0;.3933,8.5877,0;-2.5828,9.1877,0;-3.9848,8.1657,0;1.8018,7.5744,0;-2.3986,7.4624,0;-1.6768,5.0957,0;.2202,6.8612,0;1.3886,8.4908,0;1.2197,6.755,0;-3.5829,9.0869,0;-1.3677,6.0483,0;-.866,4.5104,0;-.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5778,4.4744,0;-2.6273,4.785,0;-.0549,5.096,0;-.3661,6.0511,0;0,2.0104,0;0,3.0104,0;-1.7321,3.0104,0;1.9713,9.3034,0;1.6308,5.8434,0;-4.172,9.895,0;-1.4934,8.4278,0;-3.5946,6.896,0;-.6905,7.8282,0;.1877,9.0435,0;-2.3789,9.6442,0;-4.4818,8.1111,0;2.2995,7.526,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7331,4.9496,0;-3.4225,3.9991,0;-4.0531,4.319,0;-2.7826,5.2603,0;-2.472,4.3098,0;.433,3.2604,0;

Duplicates DB13070

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13070.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13070.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13070.sdf

Formula	C₂₃H₂₃BrCl₂N₄O
MW	522.27
InChIKey	HMXDWDSNPRNUKI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.9
logP	6.6305
PSA	50.16
MR	133.414
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.93242
PM7_Total_Energy_ev	-4929.97191
PM7_Electronic_Energy_ev	-43687.14473
PM7_Dipole_Debye	3.6968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	460.92
PM7_COSMO_Volue_cubic_ang	547.21
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	3.4365001303780964
OPENEYE_Name	5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-~{N}-(1-piperidyl)pyrazole-3-carboxamide
SMILES	c1cc(ccc1c2c(c(nn2c3ccc(cc3Cl)Cl)C(=O)NN4CCCCC4)CC)Br
Canonical_SMILES	CCc1c(nn(c1c1ccc(cc1)Br)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
InChI	1/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)/f/h28H
InChI_3D	1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
AuxInfo	1/1/N:22,23,17,18,19,1,2,5,6,4,3,20,21,7,8,13,11,9,12,10,15,14,16,31,29,30,24,27,26,25,28/E:(4,5)(6,7)(8,9)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;;s3;s4d7;s7d10;s5d6;s8d9;s9;s15;;s17;s17;s18;s19;;s9s22;d15;s10s14s24;s20s21;s16s26;d16;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s27;/rC:-1.9907,8.3755,0;-3.3927,7.3534,0;-.193,7.7775,0;.3933,8.5877,0;-2.5828,9.1877,0;-3.9848,8.1657,0;1.8018,7.5744,0;-2.3986,7.4624,0;-1.6768,5.0957,0;.2202,6.8612,0;1.3886,8.4908,0;1.2197,6.755,0;-3.5829,9.0869,0;-1.3677,6.0483,0;-.866,4.5104,0;-.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5778,4.4744,0;-2.6273,4.785,0;-.0549,5.096,0;-.3661,6.0511,0;0,2.0104,0;0,3.0104,0;-1.7321,3.0104,0;1.9713,9.3034,0;1.6308,5.8434,0;-4.172,9.895,0;-1.4934,8.4278,0;-3.5946,6.896,0;-.6905,7.8282,0;.1877,9.0435,0;-2.3789,9.6442,0;-4.4818,8.1111,0;2.2995,7.526,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7331,4.9496,0;-3.4225,3.9991,0;-4.0531,4.319,0;-2.7826,5.2603,0;-2.472,4.3098,0;.433,3.2604,0;
Duplicates	DB13070
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13070.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13070.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13070.sdf