CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192279_p0 (2534647)

Formula C₃₀H₃₄ClN₃O

MW 488.07

InChIKey OAUBQRRIOZZDIC-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 6.4441

PSA 45.23

MR 148.262

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.46213

PM7_Total_Energy_ev -5265.349

PM7_Electronic_Energy_ev -49426.4819

PM7_Dipole_Debye 2.58016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 516.9

PM7_COSMO_Volue_cubic_ang 606.77

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 2.9995341824798545

OPENEYE_Name 5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-(1-methyl-4-piperidyl)tetralin-2-yl]pyridine-2-carboxamide

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(ccc(c4CC3)C)C5CCN(CC5)C)C)Cl

Canonical_SMILES CN1CCC(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C

InChI 1/C30H34ClN3O/c1-19-4-8-27(21-12-14-34(3)15-13-21)28-17-24(7-10-26(19)28)33-30(35)29-11-5-22(18-32-29)25-9-6-23(31)16-20(25)2/h4-6,8-9,11,16,18,21,24H,7,10,12-15,17H2,1-3H3,(H,33,35)/f/h33H

InChI_3D 1S/C30H34ClN3O/c1-19-4-8-27(21-12-14-34(3)15-13-21)28-17-24(7-10-26(19)28)33-30(35)29-11-5-22(18-32-29)25-9-6-23(31)16-20(25)2/h4-6,8-9,11,16,18,21,24H,7,10,12-15,17H2,1-3H3,(H,33,35)/t24-/m0/s1

AuxInfo 1/1/N:28,29,30,4,2,5,21,3,1,20,6,22,23,24,25,7,19,8,14,15,26,9,16,27,10,13,11,12,17,18,35,31,33,32,34/E:(12,13)(14,15)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;s3;d11;s12;s4d13;s7d10;s5d7;s6;s17;s12;s13;s20;;;s22;s23;s11s22s23;s19s21;s14;s15;;s8d17;s24s25s30;s18s27;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;/rC:2.5981,.4975,0;;-7.4241,.5025,0;-8.0728,1.2711,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-6.4334,.6742,0;-6.0976,1.6221,0;-6.7453,2.3915,0;-7.7306,2.2113,0;1.7284,-1.0038,0;3.4724,-1.0115,0;-.8675,1.5027,0;-2.3856,2.3732,0;-5.1095,1.793,0;-6.4048,3.3317,0;-5.416,3.5106,0;-4.919,-.5841,0;-6.6539,-.5908,0;-4.9151,-1.5893,0;-6.6501,-1.596,0;-5.7884,-.09,0;-4.7683,2.7412,0;-8.3759,2.9752,0;.861,-1.5013,0;-5.7768,-3.1003,0;0,2.0104,0;-5.7806,-2.1003,0;-3.2502,1.8707,0;-2.3886,3.3732,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-7.5951,.0327,0;-8.5651,1.1835,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.11,1.293,0;-4.617,1.7069,0;-6.4065,3.8317,0;-6.8974,3.4173,0;-4.9836,3.7617,0;-5.5886,3.9798,0;-4.7507,-.1133,0;-4.4261,-.6686,0;-7.1461,-.679,0;-6.8259,-.1213,0;-4.4232,-1.4996,0;-4.7404,-2.0578,0;-6.8211,-2.0658,0;-7.1426,-1.5101,0;-5.4688,.2946,0;-4.4478,3.1249,0;-7.9939,3.2979,0;-8.7579,2.6526,0;-8.6985,3.3572,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-5.2768,-3.0984,0;-6.2768,-3.1023,0;-5.7749,-3.6003,0;-3.2487,1.3707,0;

Duplicates CHEMBL5192279_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p0.sdf

Formula	C₃₀H₃₄ClN₃O
MW	488.07
InChIKey	OAUBQRRIOZZDIC-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	6.4441
PSA	45.23
MR	148.262
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.46213
PM7_Total_Energy_ev	-5265.349
PM7_Electronic_Energy_ev	-49426.4819
PM7_Dipole_Debye	2.58016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	516.9
PM7_COSMO_Volue_cubic_ang	606.77
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	2.9995341824798545
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-(1-methyl-4-piperidyl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(ccc(c4CC3)C)C5CCN(CC5)C)C)Cl
Canonical_SMILES	CN1CCC(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C
InChI	1/C30H34ClN3O/c1-19-4-8-27(21-12-14-34(3)15-13-21)28-17-24(7-10-26(19)28)33-30(35)29-11-5-22(18-32-29)25-9-6-23(31)16-20(25)2/h4-6,8-9,11,16,18,21,24H,7,10,12-15,17H2,1-3H3,(H,33,35)/f/h33H
InChI_3D	1S/C30H34ClN3O/c1-19-4-8-27(21-12-14-34(3)15-13-21)28-17-24(7-10-26(19)28)33-30(35)29-11-5-22(18-32-29)25-9-6-23(31)16-20(25)2/h4-6,8-9,11,16,18,21,24H,7,10,12-15,17H2,1-3H3,(H,33,35)/t24-/m0/s1
AuxInfo	1/1/N:28,29,30,4,2,5,21,3,1,20,6,22,23,24,25,7,19,8,14,15,26,9,16,27,10,13,11,12,17,18,35,31,33,32,34/E:(12,13)(14,15)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;s3;d11;s12;s4d13;s7d10;s5d7;s6;s17;s12;s13;s20;;;s22;s23;s11s22s23;s19s21;s14;s15;;s8d17;s24s25s30;s18s27;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s33;/rC:2.5981,.4975,0;;-7.4241,.5025,0;-8.0728,1.2711,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-6.4334,.6742,0;-6.0976,1.6221,0;-6.7453,2.3915,0;-7.7306,2.2113,0;1.7284,-1.0038,0;3.4724,-1.0115,0;-.8675,1.5027,0;-2.3856,2.3732,0;-5.1095,1.793,0;-6.4048,3.3317,0;-5.416,3.5106,0;-4.919,-.5841,0;-6.6539,-.5908,0;-4.9151,-1.5893,0;-6.6501,-1.596,0;-5.7884,-.09,0;-4.7683,2.7412,0;-8.3759,2.9752,0;.861,-1.5013,0;-5.7768,-3.1003,0;0,2.0104,0;-5.7806,-2.1003,0;-3.2502,1.8707,0;-2.3886,3.3732,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-7.5951,.0327,0;-8.5651,1.1835,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.11,1.293,0;-4.617,1.7069,0;-6.4065,3.8317,0;-6.8974,3.4173,0;-4.9836,3.7617,0;-5.5886,3.9798,0;-4.7507,-.1133,0;-4.4261,-.6686,0;-7.1461,-.679,0;-6.8259,-.1213,0;-4.4232,-1.4996,0;-4.7404,-2.0578,0;-6.8211,-2.0658,0;-7.1426,-1.5101,0;-5.4688,.2946,0;-4.4478,3.1249,0;-7.9939,3.2979,0;-8.7579,2.6526,0;-8.6985,3.3572,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-5.2768,-3.0984,0;-6.2768,-3.1023,0;-5.7749,-3.6003,0;-3.2487,1.3707,0;
Duplicates	CHEMBL5192279_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192279_p0.sdf