CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189164_p7 (2531217)

Formula C₂₈H₃₀ClN₄O₅

MW 538.02

InChIKey IFJDMFZHKQTSNL-AOEOPWCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.63

logP 5.2982

PSA 93.57

MR 151.098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.3127

PM7_Total_Energy_ev -6324.32101

PM7_Electronic_Energy_ev -57496.69785

PM7_Dipole_Debye 22.46361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.026

PM7_LUMO_Energy_ev -4.426

PM7_COSMO_Area_square_ang 534.79

PM7_COSMO_Volue_cubic_ang 619.4

PM7_Electron_Affinity_ev 4.426

PM7_Ionization_Energy_ev 10.026

PM7_Energy_Gap_ev 5.6

PM7_Global_Hardness_ev 2.8

PM7_Global_Softness_ev 0.35714285714285715

PM7_Chemical_Potential_ev -7.226

PM7_Electronigativity_ev 7.226

PM7_Back_Donation_Energy_ev -0.7

PM7_Electrophilicity_ev 9.324120714285714

OPENEYE_Name ~{N}-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)amino]-3-methyl-benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc3c(c2)OCO3)C)N(C(=O)Nc4ccc(cc4)Cl)CC[NH+]5CCOCC5

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc2c(c1)OCO2)CC[NH+]1CCOCC1

InChI 1/C28H29ClN4O5/c1-19-16-20(27(34)30-23-7-9-25-26(17-23)38-18-37-25)2-8-24(19)33(11-10-32-12-14-36-15-13-32)28(35)31-22-5-3-21(29)4-6-22/h2-9,16-17H,10-15,18H2,1H3,(H,30,34)(H,31,35)/p+1/fC28H30ClN4O5/h30-32H/q+1

InChI_3D 1S/C28H29ClN4O5/c1-19-16-20(27(34)30-23-7-9-25-26(17-23)38-18-37-25)2-8-24(19)33(11-10-32-12-14-36-15-13-32)28(35)31-22-5-3-21(29)4-6-22/h2-9,16-17H,10-15,18H2,1H3,(H,30,34)(H,31,35)/p+1

AuxInfo 1/1/N:26,1,7,8,4,5,3,2,6,27,28,21,22,23,24,9,10,25,12,11,18,13,14,15,16,17,19,20,38,30,31,29,32,33,34,37,35,36/E:(3,4)(5,6)(12,13)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1d9;s9;s4d5;s3d10;s2d12;s6;s10d16;s7d8;s11;;;;s21;s22;;s12;;s27;s21s22s27;s14s19;s13s20;s15s20s28;d19;d20;s16s25;s17s25;s23s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;s29;/rC:2.9711,-6.735,0;3.3158,-5.7908,0;-.6757,-9.1314,0;6.2279,-2.8563,0;5.9283,-1.1474,0;-1.0247,-10.0745,0;7.218,-2.6827,0;6.9184,-.9738,0;1.3413,-6.14,0;.9562,-9.7244,0;1.9856,-6.9049,0;1.686,-5.1958,0;5.5881,-2.0877,0;.3148,-8.9563,0;2.675,-5.0164,0;-.3735,-10.8409,0;.6183,-10.6656,0;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;.3922,-12.2793,0;1.0417,-4.431,0;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;2.2847,-8.6109,0;4.9022,-3.9665,0;-.513,-11.8382,0;1.0915,-11.5545,0;.8675,1.5129,0;8.5532,-1.5679,0;3.2916,-7.1188,0;3.8086,-5.7059,0;-.9961,-8.7476,0;6.0557,-3.3257,0;5.6067,-.7645,0;-1.5171,-10.1616,0;7.5379,-3.067,0;7.0884,-.5036,0;.849,-6.2271,0;1.4485,-9.637,0;-.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;.1274,-12.7035,0;.7864,-12.587,0;1.4241,-4.1089,0;.6594,-4.7532,0;.7196,-4.0487,0;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 CHEMBL5189164_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p7.sdf

Formula	C₂₈H₃₀ClN₄O₅
MW	538.02
InChIKey	IFJDMFZHKQTSNL-AOEOPWCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.63
logP	5.2982
PSA	93.57
MR	151.098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.3127
PM7_Total_Energy_ev	-6324.32101
PM7_Electronic_Energy_ev	-57496.69785
PM7_Dipole_Debye	22.46361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.026
PM7_LUMO_Energy_ev	-4.426
PM7_COSMO_Area_square_ang	534.79
PM7_COSMO_Volue_cubic_ang	619.4
PM7_Electron_Affinity_ev	4.426
PM7_Ionization_Energy_ev	10.026
PM7_Energy_Gap_ev	5.6
PM7_Global_Hardness_ev	2.8
PM7_Global_Softness_ev	0.35714285714285715
PM7_Chemical_Potential_ev	-7.226
PM7_Electronigativity_ev	7.226
PM7_Back_Donation_Energy_ev	-0.7
PM7_Electrophilicity_ev	9.324120714285714
OPENEYE_Name	~{N}-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)amino]-3-methyl-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc3c(c2)OCO3)C)N(C(=O)Nc4ccc(cc4)Cl)CC[NH+]5CCOCC5
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc2c(c1)OCO2)CC[NH+]1CCOCC1
InChI	1/C28H29ClN4O5/c1-19-16-20(27(34)30-23-7-9-25-26(17-23)38-18-37-25)2-8-24(19)33(11-10-32-12-14-36-15-13-32)28(35)31-22-5-3-21(29)4-6-22/h2-9,16-17H,10-15,18H2,1H3,(H,30,34)(H,31,35)/p+1/fC28H30ClN4O5/h30-32H/q+1
InChI_3D	1S/C28H29ClN4O5/c1-19-16-20(27(34)30-23-7-9-25-26(17-23)38-18-37-25)2-8-24(19)33(11-10-32-12-14-36-15-13-32)28(35)31-22-5-3-21(29)4-6-22/h2-9,16-17H,10-15,18H2,1H3,(H,30,34)(H,31,35)/p+1
AuxInfo	1/1/N:26,1,7,8,4,5,3,2,6,27,28,21,22,23,24,9,10,25,12,11,18,13,14,15,16,17,19,20,38,30,31,29,32,33,34,37,35,36/E:(3,4)(5,6)(12,13)(14,15)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1d9;s9;s4d5;s3d10;s2d12;s6;s10d16;s7d8;s11;;;;s21;s22;;s12;;s27;s21s22s27;s14s19;s13s20;s15s20s28;d19;d20;s16s25;s17s25;s23s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;s29;/rC:2.9711,-6.735,0;3.3158,-5.7908,0;-.6757,-9.1314,0;6.2279,-2.8563,0;5.9283,-1.1474,0;-1.0247,-10.0745,0;7.218,-2.6827,0;6.9184,-.9738,0;1.3413,-6.14,0;.9562,-9.7244,0;1.9856,-6.9049,0;1.686,-5.1958,0;5.5881,-2.0877,0;.3148,-8.9563,0;2.675,-5.0164,0;-.3735,-10.8409,0;.6183,-10.6656,0;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;.3922,-12.2793,0;1.0417,-4.431,0;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;2.2847,-8.6109,0;4.9022,-3.9665,0;-.513,-11.8382,0;1.0915,-11.5545,0;.8675,1.5129,0;8.5532,-1.5679,0;3.2916,-7.1188,0;3.8086,-5.7059,0;-.9961,-8.7476,0;6.0557,-3.3257,0;5.6067,-.7645,0;-1.5171,-10.1616,0;7.5379,-3.067,0;7.0884,-.5036,0;.849,-6.2271,0;1.4485,-9.637,0;-.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;.1274,-12.7035,0;.7864,-12.587,0;1.4241,-4.1089,0;.6594,-4.7532,0;.7196,-4.0487,0;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	CHEMBL5189164_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189164_p7.sdf