CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190894_p7 (2533156)

Formula C₂₇H₂₉Cl₂N₄O₂

MW 512.46

InChIKey OONRZKLUQQSCER-RTOANVSYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.76

logP 6.9865

PSA 65.88

MR 148.96

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.36104

PM7_Total_Energy_ev -5570.99034

PM7_Electronic_Energy_ev -50558.94406

PM7_Dipole_Debye 25.66105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.648

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 515.77

PM7_COSMO_Volue_cubic_ang 599.69

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 10.648

PM7_Energy_Gap_ev 6.914

PM7_Global_Hardness_ev 3.457

PM7_Global_Softness_ev 0.2892681515765114

PM7_Chemical_Potential_ev -7.191

PM7_Electronigativity_ev 7.191

PM7_Back_Donation_Energy_ev -0.86425

PM7_Electrophilicity_ev 7.479097628001157

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

SMILES c1cc(c(cc1C(=O)Nc2ccc(cc2)Cl)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+]4CCCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)c1ccc(c(c1)C)N(C(=O)Nc1ccc(cc1)Cl)CC[NH+]1CCCC1

InChI 1/C27H28Cl2N4O2/c1-19-18-20(26(34)30-23-9-5-21(28)6-10-23)4-13-25(19)33(17-16-32-14-2-3-15-32)27(35)31-24-11-7-22(29)8-12-24/h4-13,18H,2-3,14-17H2,1H3,(H,30,34)(H,31,35)/p+1/fC27H29Cl2N4O2/h30-32H/q+1

InChI_3D 1S/C27H28Cl2N4O2/c1-19-18-20(26(34)30-23-9-5-21(28)6-10-23)4-13-25(19)33(17-16-32-14-2-3-15-32)27(35)31-24-11-7-22(29)8-12-24/h4-13,18H,2-3,14-17H2,1H3,(H,30,34)(H,31,35)/p+1

AuxInfo 1/1/N:25,21,22,1,7,8,9,10,3,4,5,6,2,23,24,26,27,11,13,12,17,18,14,15,16,19,20,34,35,29,30,28,31,32,33/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;;s21;s21;s22;s13;;s26;s23s24s26;s14s19;s15s20;s16s20s27;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;s30;s28;/rC:-5.3868,4.4868,0;-4.404,4.6979,0;-8.2575,1.2097,0;-8.6219,2.906,0;-1.0958,7.1772,0;.5555,6.6446,0;-9.2403,.9986,0;-9.6047,2.6949,0;-.7872,8.1339,0;.864,7.6013,0;-5.0224,2.7905,0;-5.691,3.5341,0;-4.0396,3.0016,0;-7.9533,2.1624,0;-.4229,6.4374,0;-3.7254,3.9564,0;-9.9189,1.7401,0;.1942,8.3508,0;-6.6687,3.3241,0;-1.7075,5.2757,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.3711,2.2579,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-6.9756,2.3724,0;-.7298,5.4857,0;-2.0145,4.3239,0;-7.3394,4.0658,0;-2.3783,6.0174,0;-10.8966,1.5301,0;.5012,9.3025,0;-5.7227,4.8571,0;-4.2519,5.1742,0;-7.9216,.8394,0;-8.4678,3.3817,0;-1.5845,7.0715,0;.8903,6.2733,0;-9.3924,.5223,0;-9.939,3.0667,0;-1.1237,8.5037,0;1.3532,7.7049,0;-5.1766,2.3148,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.9992,2.5922,0;-3.7429,1.9237,0;-3.0368,1.8861,0;-.3021,3.1759,0;-1.0438,2.5052,0;-.9729,3.9176,0;-1.7146,3.2469,0;-6.6403,2.0015,0;-.3945,5.1149,0;.835,1.9145,0;

Duplicates CHEMBL5190894_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p7.sdf

Formula	C₂₇H₂₉Cl₂N₄O₂
MW	512.46
InChIKey	OONRZKLUQQSCER-RTOANVSYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.76
logP	6.9865
PSA	65.88
MR	148.96
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.36104
PM7_Total_Energy_ev	-5570.99034
PM7_Electronic_Energy_ev	-50558.94406
PM7_Dipole_Debye	25.66105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.648
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	515.77
PM7_COSMO_Volue_cubic_ang	599.69
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	10.648
PM7_Energy_Gap_ev	6.914
PM7_Global_Hardness_ev	3.457
PM7_Global_Softness_ev	0.2892681515765114
PM7_Chemical_Potential_ev	-7.191
PM7_Electronigativity_ev	7.191
PM7_Back_Donation_Energy_ev	-0.86425
PM7_Electrophilicity_ev	7.479097628001157
OPENEYE_Name	~{N}-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ium-1-ylethyl)amino]-3-methyl-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(cc2)Cl)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+]4CCCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)c1ccc(c(c1)C)N(C(=O)Nc1ccc(cc1)Cl)CC[NH+]1CCCC1
InChI	1/C27H28Cl2N4O2/c1-19-18-20(26(34)30-23-9-5-21(28)6-10-23)4-13-25(19)33(17-16-32-14-2-3-15-32)27(35)31-24-11-7-22(29)8-12-24/h4-13,18H,2-3,14-17H2,1H3,(H,30,34)(H,31,35)/p+1/fC27H29Cl2N4O2/h30-32H/q+1
InChI_3D	1S/C27H28Cl2N4O2/c1-19-18-20(26(34)30-23-9-5-21(28)6-10-23)4-13-25(19)33(17-16-32-14-2-3-15-32)27(35)31-24-11-7-22(29)8-12-24/h4-13,18H,2-3,14-17H2,1H3,(H,30,34)(H,31,35)/p+1
AuxInfo	1/1/N:25,21,22,1,7,8,9,10,3,4,5,6,2,23,24,26,27,11,13,12,17,18,14,15,16,19,20,34,35,29,30,28,31,32,33/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;;s21;s21;s22;s13;;s26;s23s24s26;s14s19;s15s20;s16s20s27;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;s30;s28;/rC:-5.3868,4.4868,0;-4.404,4.6979,0;-8.2575,1.2097,0;-8.6219,2.906,0;-1.0958,7.1772,0;.5555,6.6446,0;-9.2403,.9986,0;-9.6047,2.6949,0;-.7872,8.1339,0;.864,7.6013,0;-5.0224,2.7905,0;-5.691,3.5341,0;-4.0396,3.0016,0;-7.9533,2.1624,0;-.4229,6.4374,0;-3.7254,3.9564,0;-9.9189,1.7401,0;.1942,8.3508,0;-6.6687,3.3241,0;-1.7075,5.2757,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.3711,2.2579,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-6.9756,2.3724,0;-.7298,5.4857,0;-2.0145,4.3239,0;-7.3394,4.0658,0;-2.3783,6.0174,0;-10.8966,1.5301,0;.5012,9.3025,0;-5.7227,4.8571,0;-4.2519,5.1742,0;-7.9216,.8394,0;-8.4678,3.3817,0;-1.5845,7.0715,0;.8903,6.2733,0;-9.3924,.5223,0;-9.939,3.0667,0;-1.1237,8.5037,0;1.3532,7.7049,0;-5.1766,2.3148,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.9992,2.5922,0;-3.7429,1.9237,0;-3.0368,1.8861,0;-.3021,3.1759,0;-1.0438,2.5052,0;-.9729,3.9176,0;-1.7146,3.2469,0;-6.6403,2.0015,0;-.3945,5.1149,0;.835,1.9145,0;
Duplicates	CHEMBL5190894_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p7.sdf