CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190767_p7 (2533027)

Formula C₂₉H₃₂ClN₄O₄

MW 536.05

InChIKey HFEGHARUVSNNLM-QGOSEAPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.76

logP 5.7721

PSA 92.18

MR 155.229

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.09165

PM7_Total_Energy_ev -6179.91478

PM7_Electronic_Energy_ev -56742.62502

PM7_Dipole_Debye 23.25278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.797

PM7_LUMO_Energy_ev -4.457

PM7_COSMO_Area_square_ang 549.53

PM7_COSMO_Volue_cubic_ang 636.35

PM7_Electron_Affinity_ev 4.457

PM7_Ionization_Energy_ev 10.797

PM7_Energy_Gap_ev 6.34

PM7_Global_Hardness_ev 3.17

PM7_Global_Softness_ev 0.31545741324921134

PM7_Chemical_Potential_ev -7.627

PM7_Electronigativity_ev 7.627

PM7_Back_Donation_Energy_ev -0.7925

PM7_Electrophilicity_ev 9.175256940063091

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

SMILES c1cc(ccc1C(=O)C)NC(=O)c2ccc(c(c2)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+]4CCOCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc(cc1)C(=O)C)CC[NH+]1CCOCC1

InChI 1/C29H31ClN4O4/c1-20-19-23(28(36)31-25-8-3-22(4-9-25)21(2)35)5-12-27(20)34(14-13-33-15-17-38-18-16-33)29(37)32-26-10-6-24(30)7-11-26/h3-12,19H,13-18H2,1-2H3,(H,31,36)(H,32,37)/p+1/fC29H32ClN4O4/h31-33H/q+1

InChI_3D 1S/C29H31ClN4O4/c1-20-19-23(28(36)31-25-8-3-22(4-9-25)21(2)35)5-12-27(20)34(14-13-33-15-17-38-18-16-33)29(37)32-26-10-6-24(30)7-11-26/h3-12,19H,13-18H2,1-2H3,(H,31,36)(H,32,37)/p+1

AuxInfo 1/1/N:26,27,1,2,3,9,10,4,5,7,8,6,28,29,22,23,24,25,11,14,19,12,13,18,15,16,17,20,21,38,31,32,30,33,34,35,36,37/E:(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s8;;s1d2;s3d11;s11;s4d5;s7d8;s6d14;s9d10;s12;s13;;;;s22;s23;s14;s19;;s28;s22s23s28;s15s20;s16s21;s17s21s29;d19;d20;d21;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;s32;s30;/rC:.3537,-11.3795,0;-1.2761,-10.7845,0;2.9711,-6.735,0;.6984,-10.4352,0;-.9314,-9.8402,0;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;-.6318,-11.5493,0;1.9856,-6.9049,0;1.686,-5.1958,0;.0576,-9.6608,0;5.5881,-2.0877,0;2.675,-5.0164,0;7.5682,-1.7406,0;-.9748,-12.4887,0;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;-1.9597,-12.6614,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;.6577,-8.0169,0;4.6031,-2.2604,0;3.2752,-3.3725,0;-.3327,-13.2553,0;2.2847,-8.6109,0;4.9022,-3.9665,0;.8675,1.5129,0;8.5532,-1.5679,0;.6741,-11.7633,0;-1.7685,-10.8715,0;3.2916,-7.1188,0;1.1911,-10.3503,0;-1.2536,-9.4579,0;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;-.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;-2.0461,-12.1689,0;-1.8734,-13.1539,0;-2.4522,-12.7477,0;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 CHEMBL5190767_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p7.sdf

Formula	C₂₉H₃₂ClN₄O₄
MW	536.05
InChIKey	HFEGHARUVSNNLM-QGOSEAPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.76
logP	5.7721
PSA	92.18
MR	155.229
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.09165
PM7_Total_Energy_ev	-6179.91478
PM7_Electronic_Energy_ev	-56742.62502
PM7_Dipole_Debye	23.25278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.797
PM7_LUMO_Energy_ev	-4.457
PM7_COSMO_Area_square_ang	549.53
PM7_COSMO_Volue_cubic_ang	636.35
PM7_Electron_Affinity_ev	4.457
PM7_Ionization_Energy_ev	10.797
PM7_Energy_Gap_ev	6.34
PM7_Global_Hardness_ev	3.17
PM7_Global_Softness_ev	0.31545741324921134
PM7_Chemical_Potential_ev	-7.627
PM7_Electronigativity_ev	7.627
PM7_Back_Donation_Energy_ev	-0.7925
PM7_Electrophilicity_ev	9.175256940063091
OPENEYE_Name	~{N}-(4-acetylphenyl)-4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)amino]-3-methyl-benzamide
SMILES	c1cc(ccc1C(=O)C)NC(=O)c2ccc(c(c2)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+]4CCOCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc(cc1)C(=O)C)CC[NH+]1CCOCC1
InChI	1/C29H31ClN4O4/c1-20-19-23(28(36)31-25-8-3-22(4-9-25)21(2)35)5-12-27(20)34(14-13-33-15-17-38-18-16-33)29(37)32-26-10-6-24(30)7-11-26/h3-12,19H,13-18H2,1-2H3,(H,31,36)(H,32,37)/p+1/fC29H32ClN4O4/h31-33H/q+1
InChI_3D	1S/C29H31ClN4O4/c1-20-19-23(28(36)31-25-8-3-22(4-9-25)21(2)35)5-12-27(20)34(14-13-33-15-17-38-18-16-33)29(37)32-26-10-6-24(30)7-11-26/h3-12,19H,13-18H2,1-2H3,(H,31,36)(H,32,37)/p+1
AuxInfo	1/1/N:26,27,1,2,3,9,10,4,5,7,8,6,28,29,22,23,24,25,11,14,19,12,13,18,15,16,17,20,21,38,31,32,30,33,34,35,36,37/E:(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s8;;s1d2;s3d11;s11;s4d5;s7d8;s6d14;s9d10;s12;s13;;;;s22;s23;s14;s19;;s28;s22s23s28;s15s20;s16s21;s17s21s29;d19;d20;d21;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;s32;s30;/rC:.3537,-11.3795,0;-1.2761,-10.7845,0;2.9711,-6.735,0;.6984,-10.4352,0;-.9314,-9.8402,0;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;-.6318,-11.5493,0;1.9856,-6.9049,0;1.686,-5.1958,0;.0576,-9.6608,0;5.5881,-2.0877,0;2.675,-5.0164,0;7.5682,-1.7406,0;-.9748,-12.4887,0;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;-1.9597,-12.6614,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;.6577,-8.0169,0;4.6031,-2.2604,0;3.2752,-3.3725,0;-.3327,-13.2553,0;2.2847,-8.6109,0;4.9022,-3.9665,0;.8675,1.5129,0;8.5532,-1.5679,0;.6741,-11.7633,0;-1.7685,-10.8715,0;3.2916,-7.1188,0;1.1911,-10.3503,0;-1.2536,-9.4579,0;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;-.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;-2.0461,-12.1689,0;-1.8734,-13.1539,0;-2.4522,-12.7477,0;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	CHEMBL5190767_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190767_p7.sdf