CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190684_p7 (2532931)

Formula C₂₅H₃₀ClN₆O₃

MW 498

InChIKey VVCFVYNHXZUIHF-QLJOKWEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 4.303

PSA 92.93

MR 142.082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.59935

PM7_Total_Energy_ev -5738.38461

PM7_Electronic_Energy_ev -53089.59442

PM7_Dipole_Debye 14.38891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.42

PM7_LUMO_Energy_ev -3.423

PM7_COSMO_Area_square_ang 493.28

PM7_COSMO_Volue_cubic_ang 584.04

PM7_Electron_Affinity_ev 3.423

PM7_Ionization_Energy_ev 10.42

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -6.9215

PM7_Electronigativity_ev 6.9215

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 6.846814670573103

OPENEYE_Name 4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)amino]-3-methyl-~{N}-(1-methylpyrazol-4-yl)benzamide

SMILES c1cc(c(cc1C(=O)Nc2cnn(c2)C)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+]4CCOCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1cnn(c1)C)CC[NH+]1CCOCC1

InChI 1/C25H29ClN6O3/c1-18-15-19(24(33)28-22-16-27-30(2)17-22)3-8-23(18)32(10-9-31-11-13-35-14-12-31)25(34)29-21-6-4-20(26)5-7-21/h3-8,15-17H,9-14H2,1-2H3,(H,28,33)(H,29,34)/p+1/fC25H30ClN6O3/h28-29,31H/q+1

InChI_3D 1S/C25H29ClN6O3/c1-18-15-19(24(33)28-22-16-27-30(2)17-22)3-8-23(18)32(10-9-31-11-13-35-14-12-31)25(34)29-21-6-4-20(26)5-7-21/h3-8,15-17H,9-14H2,1-2H3,(H,28,33)(H,29,34)/p+1

AuxInfo 1/1/N:22,23,1,5,6,3,4,2,24,25,18,19,20,21,7,8,9,11,10,15,12,14,13,16,17,35,26,29,30,27,28,31,32,33,34/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1d7;s7;s3d4;s2d11;s8d9;s5d6;s10;;;;s18;s19;s11;;;s24;d8;s9s23s26;s18s19s24;s14s16;s12s17;s13s17s25;d16;d17;s20s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s28;/rC:2.9711,-6.735,0;3.3158,-5.7908,0;6.2279,-2.8563,0;5.9283,-1.1474,0;7.218,-2.6827,0;6.9184,-.9738,0;1.3413,-6.14,0;-.6463,-9.2322,0;.8729,-9.7878,0;1.9856,-6.9049,0;1.686,-5.1958,0;5.5881,-2.0877,0;2.675,-5.0164,0;.3148,-8.9563,0;7.5682,-1.7406,0;1.6427,-7.8442,0;4.2601,-3.1998,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0417,-4.431,0;.5312,-11.5387,0;1.9911,-1.8392,0;2.6331,-2.6058,0;-.6869,-10.2318,0;.2564,-10.5772,0;.8675,-.4975,0;.6577,-8.0169,0;4.6031,-2.2604,0;3.2752,-3.3725,0;2.2847,-8.6109,0;4.9022,-3.9665,0;.8675,1.5129,0;8.5532,-1.5679,0;3.2916,-7.1188,0;3.8086,-5.7059,0;6.0557,-3.3257,0;5.6067,-.7645,0;7.5379,-3.067,0;7.0884,-.5036,0;.849,-6.2271,0;-1.0395,-8.9234,0;1.3726,-9.8058,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.4241,-4.1089,0;.6594,-4.7532,0;.7196,-4.0487,0;.0505,-11.6761,0;1.012,-11.4013,0;.6686,-12.0194,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.3367,-7.6336,0;4.2821,-1.8771,0;.5465,-.8808,0;

Duplicates CHEMBL5190684_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p7.sdf

Formula	C₂₅H₃₀ClN₆O₃
MW	498
InChIKey	VVCFVYNHXZUIHF-QLJOKWEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	4.303
PSA	92.93
MR	142.082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.59935
PM7_Total_Energy_ev	-5738.38461
PM7_Electronic_Energy_ev	-53089.59442
PM7_Dipole_Debye	14.38891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.42
PM7_LUMO_Energy_ev	-3.423
PM7_COSMO_Area_square_ang	493.28
PM7_COSMO_Volue_cubic_ang	584.04
PM7_Electron_Affinity_ev	3.423
PM7_Ionization_Energy_ev	10.42
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-6.9215
PM7_Electronigativity_ev	6.9215
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	6.846814670573103
OPENEYE_Name	4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)amino]-3-methyl-~{N}-(1-methylpyrazol-4-yl)benzamide
SMILES	c1cc(c(cc1C(=O)Nc2cnn(c2)C)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+]4CCOCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1cnn(c1)C)CC[NH+]1CCOCC1
InChI	1/C25H29ClN6O3/c1-18-15-19(24(33)28-22-16-27-30(2)17-22)3-8-23(18)32(10-9-31-11-13-35-14-12-31)25(34)29-21-6-4-20(26)5-7-21/h3-8,15-17H,9-14H2,1-2H3,(H,28,33)(H,29,34)/p+1/fC25H30ClN6O3/h28-29,31H/q+1
InChI_3D	1S/C25H29ClN6O3/c1-18-15-19(24(33)28-22-16-27-30(2)17-22)3-8-23(18)32(10-9-31-11-13-35-14-12-31)25(34)29-21-6-4-20(26)5-7-21/h3-8,15-17H,9-14H2,1-2H3,(H,28,33)(H,29,34)/p+1
AuxInfo	1/1/N:22,23,1,5,6,3,4,2,24,25,18,19,20,21,7,8,9,11,10,15,12,14,13,16,17,35,26,29,30,27,28,31,32,33,34/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1d7;s7;s3d4;s2d11;s8d9;s5d6;s10;;;;s18;s19;s11;;;s24;d8;s9s23s26;s18s19s24;s14s16;s12s17;s13s17s25;d16;d17;s20s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s28;/rC:2.9711,-6.735,0;3.3158,-5.7908,0;6.2279,-2.8563,0;5.9283,-1.1474,0;7.218,-2.6827,0;6.9184,-.9738,0;1.3413,-6.14,0;-.6463,-9.2322,0;.8729,-9.7878,0;1.9856,-6.9049,0;1.686,-5.1958,0;5.5881,-2.0877,0;2.675,-5.0164,0;.3148,-8.9563,0;7.5682,-1.7406,0;1.6427,-7.8442,0;4.2601,-3.1998,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0417,-4.431,0;.5312,-11.5387,0;1.9911,-1.8392,0;2.6331,-2.6058,0;-.6869,-10.2318,0;.2564,-10.5772,0;.8675,-.4975,0;.6577,-8.0169,0;4.6031,-2.2604,0;3.2752,-3.3725,0;2.2847,-8.6109,0;4.9022,-3.9665,0;.8675,1.5129,0;8.5532,-1.5679,0;3.2916,-7.1188,0;3.8086,-5.7059,0;6.0557,-3.3257,0;5.6067,-.7645,0;7.5379,-3.067,0;7.0884,-.5036,0;.849,-6.2271,0;-1.0395,-8.9234,0;1.3726,-9.8058,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.4241,-4.1089,0;.6594,-4.7532,0;.7196,-4.0487,0;.0505,-11.6761,0;1.012,-11.4013,0;.6686,-12.0194,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.3367,-7.6336,0;4.2821,-1.8771,0;.5465,-.8808,0;
Duplicates	CHEMBL5190684_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190684_p7.sdf