CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100479_p0 (498)

Formula C₂₈H₃₀ClN₃O₃

MW 492.02

InChIKey DMLHABDABMJTJN-WEFFJWEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.4468

PSA 72.88

MR 146.266

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.67451

PM7_Total_Energy_ev -5555.16784

PM7_Electronic_Energy_ev -55484.28345

PM7_Dipole_Debye 4.92632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 435.21

PM7_COSMO_Volue_cubic_ang 618.75

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 2.8592970069071373

OPENEYE_Name (2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]propanoic acid

SMILES c1ccc(c(c1)c2ccc(cc2)CC(C(=O)O)NC(=O)c3ccccc3Cl)CN4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)Cc1ccccc1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl

InChI 1/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/f/h30,34H

InChI_3D 1S/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/t26-/m0/s1

AuxInfo 1/1/N:25,3,1,2,4,9,5,8,12,10,11,6,7,21,22,23,24,26,27,16,13,17,14,15,18,28,19,20,35,31,29,30,32,33,34/E:(10,11)(12,13)(14,15)(16,17)(34,35)/F:25,3,1,2,4,9,5,8,12,10,11,6,7,21,22,23,24,26,27,16,13,17,14,15,18,28,19,20,35,31,29,30,32,34,33/E:(10,11)(12,13)(14,15)(16,17)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;d6;s7;s4;s6d7;d5s13;d8;s10d11;d9s14;d12s15;s15;;;;s21;s22;;s16;s17;s20s26;s21s22s25;s23s24s27;s19s28;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s34;/rC:.8674,5.523,0;-7.6027,-2.3427,0;1.7349,5.0255,0;-8.4702,-1.8452,0;-.0001,5.0255,0;-1.5183,2.1497,0;-2.3813,3.6549,0;-6.7352,-1.8452,0;1.7349,4.0203,0;-2.3903,1.6497,0;-3.2533,3.1548,0;-8.4702,-.84,0;-1.5182,3.1498,0;-.0001,4.0203,0;-6.7352,-.84,0;-3.2622,2.1497,0;.8674,3.5126,0;-7.6027,-.3323,0;-5.8677,-.3426,0;-5.4947,2.0223,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-4.1297,1.6523,0;.8674,2.5126,0;-4.9972,1.1548,0;.8674,-.4976,0;.8674,1.5126,0;-5.8647,.6574,0;-5.0031,-.8452,0;-4.9921,2.8869,0;-6.4947,2.0253,0;-7.6027,.6677,0;.8674,6.023,0;-7.6027,-2.8427,0;2.1676,5.2761,0;-8.9028,-2.0959,0;-.4327,5.2761,0;-1.0856,1.8991,0;-2.3791,4.1548,0;-6.3025,-2.0959,0;2.1686,3.7716,0;-2.3903,1.1497,0;-3.6849,3.4074,0;-8.9039,-.5913,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-3.881,1.2185,0;-4.3785,2.086,0;1.3674,2.5126,0;.3674,2.5126,0;-4.7485,.7211,0;-6.297,.9087,0;-6.7434,2.459,0;

Duplicates CHEMBL100479_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p0.sdf

Formula	C₂₈H₃₀ClN₃O₃
MW	492.02
InChIKey	DMLHABDABMJTJN-WEFFJWEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.4468
PSA	72.88
MR	146.266
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.67451
PM7_Total_Energy_ev	-5555.16784
PM7_Electronic_Energy_ev	-55484.28345
PM7_Dipole_Debye	4.92632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	435.21
PM7_COSMO_Volue_cubic_ang	618.75
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	2.8592970069071373
OPENEYE_Name	(2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]propanoic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)CC(C(=O)O)NC(=O)c3ccccc3Cl)CN4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccccc1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl
InChI	1/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/f/h30,34H
InChI_3D	1S/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/t26-/m0/s1
AuxInfo	1/1/N:25,3,1,2,4,9,5,8,12,10,11,6,7,21,22,23,24,26,27,16,13,17,14,15,18,28,19,20,35,31,29,30,32,33,34/E:(10,11)(12,13)(14,15)(16,17)(34,35)/F:25,3,1,2,4,9,5,8,12,10,11,6,7,21,22,23,24,26,27,16,13,17,14,15,18,28,19,20,35,31,29,30,32,34,33/E:(10,11)(12,13)(14,15)(16,17)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;d6;s7;s4;s6d7;d5s13;d8;s10d11;d9s14;d12s15;s15;;;;s21;s22;;s16;s17;s20s26;s21s22s25;s23s24s27;s19s28;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;s34;/rC:.8674,5.523,0;-7.6027,-2.3427,0;1.7349,5.0255,0;-8.4702,-1.8452,0;-.0001,5.0255,0;-1.5183,2.1497,0;-2.3813,3.6549,0;-6.7352,-1.8452,0;1.7349,4.0203,0;-2.3903,1.6497,0;-3.2533,3.1548,0;-8.4702,-.84,0;-1.5182,3.1498,0;-.0001,4.0203,0;-6.7352,-.84,0;-3.2622,2.1497,0;.8674,3.5126,0;-7.6027,-.3323,0;-5.8677,-.3426,0;-5.4947,2.0223,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-4.1297,1.6523,0;.8674,2.5126,0;-4.9972,1.1548,0;.8674,-.4976,0;.8674,1.5126,0;-5.8647,.6574,0;-5.0031,-.8452,0;-4.9921,2.8869,0;-6.4947,2.0253,0;-7.6027,.6677,0;.8674,6.023,0;-7.6027,-2.8427,0;2.1676,5.2761,0;-8.9028,-2.0959,0;-.4327,5.2761,0;-1.0856,1.8991,0;-2.3791,4.1548,0;-6.3025,-2.0959,0;2.1686,3.7716,0;-2.3903,1.1497,0;-3.6849,3.4074,0;-8.9039,-.5913,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-3.881,1.2185,0;-4.3785,2.086,0;1.3674,2.5126,0;.3674,2.5126,0;-4.7485,.7211,0;-6.297,.9087,0;-6.7434,2.459,0;
Duplicates	CHEMBL100479_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100479_p0.sdf