CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194479_s0_p0 (2537089)

Formula C₂₇H₃₄ClN₃O₂

MW 468.04

InChIKey WONYRGSEGSCFBO-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.3704

PSA 52.65

MR 137.043

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.64396

PM7_Total_Energy_ev -5191.98025

PM7_Electronic_Energy_ev -49164.17712

PM7_Dipole_Debye 7.24269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 495.82

PM7_COSMO_Volue_cubic_ang 584.22

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.3975

PM7_Electronigativity_ev 4.3975

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.327916967617672

OPENEYE_Name (3~{S})-3-(4-chlorophenyl)-~{N}-indan-2-yl-~{N}-methyl-~{N}'-(2-pyrrolidin-1-ylethyl)pentanediamide

SMILES c1ccc2c(c1)CC(C2)N(C(=O)CC(c3ccc(cc3)Cl)CC(=O)NCCN4CCCC4)C

Canonical_SMILES O=C(C[C@H](c1ccc(cc1)Cl)CC(=O)N(C1Cc2c(C1)cccc2)C)NCCN1CCCC1

InChI 1/C27H34ClN3O2/c1-30(25-16-21-6-2-3-7-22(21)17-25)27(33)19-23(20-8-10-24(28)11-9-20)18-26(32)29-12-15-31-13-4-5-14-31/h2-3,6-11,23,25H,4-5,12-19H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H34ClN3O2/c1-30(25-16-21-6-2-3-7-22(21)17-25)27(33)19-23(20-8-10-24(28)11-9-20)18-26(32)29-12-15-31-13-4-5-14-31/h2-3,6-11,23,25H,4-5,12-19H2,1H3,(H,29,32)/t23-/m0/s1

AuxInfo 1/1/N:22,1,2,17,18,3,4,5,6,7,8,26,19,20,25,15,16,23,24,11,9,10,27,12,21,13,14,33,29,30,28,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(21,22)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s15s16;;s13;s14;;s25;s11s23s24;s19s20s25;s13s26;s14s21s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;/rC:-2.0904,13.3933,0;-1.344,14.0675,0;-1.8854,12.4087,0;-.3927,13.7572,0;-2.6225,7.9053,0;-2.6198,6.1703,0;-3.6277,7.9038,0;-3.625,6.1688,0;-.9267,12.1051,0;-.1793,12.7802,0;-2.1236,7.0386,0;-4.134,7.0355,0;-.3706,5.0413,0;-.3767,9.0413,0;-.5154,11.1858,0;.6937,12.2781,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4859,11.2926,0;1.3554,9.0439,0;-.3721,6.0413,0;-.3752,8.0413,0;.4993,2.5426,0;.4977,3.5426,0;-.3736,7.0413,0;.5008,1.5426,0;.4962,4.5426,0;.4886,9.5426,0;-1.2358,4.5399,0;-1.2435,9.5399,0;-5.134,7.034,0;-2.5657,13.5484,0;-1.4481,14.5566,0;-2.2565,12.0736,0;-.0218,14.0925,0;-2.3725,8.3384,0;-2.3685,5.7381,0;-3.877,8.3372,0;-3.8731,5.7347,0;-.9907,11.0305,0;-.4107,10.6969,0;1.1695,12.1243,0;.8963,12.7352,0;.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;.9832,11.2411,0;1.6047,9.4773,0;1.106,8.6105,0;1.7888,8.7946,0;.1279,6.042,0;-.8721,6.0405,0;-.8752,8.0405,0;.1248,8.042,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.1264,7.042,0;.9288,4.7933,0;

Duplicates CHEMBL5194479_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p0.sdf

Formula	C₂₇H₃₄ClN₃O₂
MW	468.04
InChIKey	WONYRGSEGSCFBO-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.3704
PSA	52.65
MR	137.043
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.64396
PM7_Total_Energy_ev	-5191.98025
PM7_Electronic_Energy_ev	-49164.17712
PM7_Dipole_Debye	7.24269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	495.82
PM7_COSMO_Volue_cubic_ang	584.22
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.3975
PM7_Electronigativity_ev	4.3975
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.327916967617672
OPENEYE_Name	(3~{S})-3-(4-chlorophenyl)-~{N}-indan-2-yl-~{N}-methyl-~{N}'-(2-pyrrolidin-1-ylethyl)pentanediamide
SMILES	c1ccc2c(c1)CC(C2)N(C(=O)CC(c3ccc(cc3)Cl)CC(=O)NCCN4CCCC4)C
Canonical_SMILES	O=C(C[C@H](c1ccc(cc1)Cl)CC(=O)N(C1Cc2c(C1)cccc2)C)NCCN1CCCC1
InChI	1/C27H34ClN3O2/c1-30(25-16-21-6-2-3-7-22(21)17-25)27(33)19-23(20-8-10-24(28)11-9-20)18-26(32)29-12-15-31-13-4-5-14-31/h2-3,6-11,23,25H,4-5,12-19H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H34ClN3O2/c1-30(25-16-21-6-2-3-7-22(21)17-25)27(33)19-23(20-8-10-24(28)11-9-20)18-26(32)29-12-15-31-13-4-5-14-31/h2-3,6-11,23,25H,4-5,12-19H2,1H3,(H,29,32)/t23-/m0/s1
AuxInfo	1/1/N:22,1,2,17,18,3,4,5,6,7,8,26,19,20,25,15,16,23,24,11,9,10,27,12,21,13,14,33,29,30,28,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(21,22)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s15s16;;s13;s14;;s25;s11s23s24;s19s20s25;s13s26;s14s21s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;/rC:-2.0904,13.3933,0;-1.344,14.0675,0;-1.8854,12.4087,0;-.3927,13.7572,0;-2.6225,7.9053,0;-2.6198,6.1703,0;-3.6277,7.9038,0;-3.625,6.1688,0;-.9267,12.1051,0;-.1793,12.7802,0;-2.1236,7.0386,0;-4.134,7.0355,0;-.3706,5.0413,0;-.3767,9.0413,0;-.5154,11.1858,0;.6937,12.2781,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4859,11.2926,0;1.3554,9.0439,0;-.3721,6.0413,0;-.3752,8.0413,0;.4993,2.5426,0;.4977,3.5426,0;-.3736,7.0413,0;.5008,1.5426,0;.4962,4.5426,0;.4886,9.5426,0;-1.2358,4.5399,0;-1.2435,9.5399,0;-5.134,7.034,0;-2.5657,13.5484,0;-1.4481,14.5566,0;-2.2565,12.0736,0;-.0218,14.0925,0;-2.3725,8.3384,0;-2.3685,5.7381,0;-3.877,8.3372,0;-3.8731,5.7347,0;-.9907,11.0305,0;-.4107,10.6969,0;1.1695,12.1243,0;.8963,12.7352,0;.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;.9832,11.2411,0;1.6047,9.4773,0;1.106,8.6105,0;1.7888,8.7946,0;.1279,6.042,0;-.8721,6.0405,0;-.8752,8.0405,0;.1248,8.042,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.1264,7.042,0;.9288,4.7933,0;
Duplicates	CHEMBL5194479_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194479_s0_p0.sdf