CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189782_p0 (2531903)

Formula C₃₁H₃₇ClN₄O

MW 517.11

InChIKey WNMMPVVCKSKSQH-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 1

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 2

XLogP3 0

XLogP 5.83

logP 6.2924

PSA 48.47

MR 156.523

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.55367

PM7_Total_Energy_ev -5614.38835

PM7_Electronic_Energy_ev -56006.08289

PM7_Dipole_Debye 3.84486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 539.58

PM7_COSMO_Volue_cubic_ang 646.47

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 2.7875268773635873

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

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCC(CC5)N(C)C)C)CC3)C)Cl

Canonical_SMILES CN([C@@H]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C)C

InChI 1/C31H37ClN4O/c1-20-5-12-30(36-15-13-25(14-16-36)35(3)4)28-18-24(8-10-27(20)28)34-31(37)29-11-6-22(19-33-29)26-9-7-23(32)17-21(26)2/h5-7,9,11-12,17,19,24-25H,8,10,13-16,18H2,1-4H3,(H,34,37)/f/h34H

InChI_3D 1S/C31H37ClN4O/c1-20-5-12-30(36-15-13-25(14-16-36)35(3)4)28-18-24(8-10-27(20)28)34-31(37)29-11-6-22(19-33-29)26-9-7-23(32)17-21(26)2/h5-7,9,11-12,17,19,24-25H,8,10,13-16,18H2,1-4H3,(H,34,37)/t24-/m0/s1

AuxInfo 1/1/N:28,29,30,31,3,2,5,21,1,19,6,4,22,23,24,25,7,20,8,13,14,9,16,26,27,10,11,12,17,15,18,37,32,34,35,33,36/E:(3,4)(13,14)(15,16)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s3d11;s7d10;s4d12;s5d7;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s22s23;s13;s14;;;s8d17;s15s24s25;s18s26;s27s30s31;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;s31;s31;s31;s34;/rC:2.5981,.4975,0;;-6.7715,.5249,0;-6.1229,-.2437,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-5.4441,1.6453,0;-4.7964,.8759,0;-6.4294,1.4651,0;1.7284,-1.0038,0;-5.1321,-.0719,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-5.1035,2.5856,0;-3.8082,1.0469,0;-4.1147,2.7644,0;-3.6905,-3.1249,0;-2.3646,-2.0059,0;-4.3388,-2.3568,0;-3.013,-1.2377,0;-3.467,1.995,0;-2.7067,-2.9456,0;-7.0746,2.2291,0;.861,-1.5013,0;-1.0802,-2.3501,0;-1.3777,-4.0564,0;0,2.0104,0;-4.0034,-1.4093,0;-2.5995,1.4976,0;-1.7215,-3.1174,0;-1.7379,3.0001,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-7.2638,.4373,0;-6.2939,-.7135,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.1053,3.0856,0;-5.5962,2.6711,0;-3.8087,.5469,0;-3.3157,.9607,0;-3.6823,3.0155,0;-4.2874,3.2337,0;-3.5172,-3.594,0;-4.1226,-3.3766,0;-2.044,-1.6222,0;-1.9314,-2.2555,0;-4.6584,-2.7413,0;-4.7736,-2.1097,0;-3.1835,-.7677,0;-2.5802,-.9873,0;-3.1465,2.3788,0;-2.7048,-3.4456,0;-6.6926,2.5517,0;-7.3972,2.6111,0;-7.4566,1.9065,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-1.4639,-2.0294,0;-.7596,-1.9664,0;-.6966,-2.6707,0;-.9082,-3.8845,0;-1.8473,-4.2283,0;-1.2058,-4.5259,0;-2.5981,.9976,0;

Duplicates CHEMBL5189782_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p0.sdf

Formula	C₃₁H₃₇ClN₄O
MW	517.11
InChIKey	WNMMPVVCKSKSQH-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	1
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	2
XLogP3	0
XLogP	5.83
logP	6.2924
PSA	48.47
MR	156.523
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.55367
PM7_Total_Energy_ev	-5614.38835
PM7_Electronic_Energy_ev	-56006.08289
PM7_Dipole_Debye	3.84486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	539.58
PM7_COSMO_Volue_cubic_ang	646.47
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	2.7875268773635873
OPENEYE_Name	5-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-8-[4-(dimethylamino)-1-piperidyl]-5-methyl-tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCC(CC5)N(C)C)C)CC3)C)Cl
Canonical_SMILES	CN([C@@H]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C)C
InChI	1/C31H37ClN4O/c1-20-5-12-30(36-15-13-25(14-16-36)35(3)4)28-18-24(8-10-27(20)28)34-31(37)29-11-6-22(19-33-29)26-9-7-23(32)17-21(26)2/h5-7,9,11-12,17,19,24-25H,8,10,13-16,18H2,1-4H3,(H,34,37)/f/h34H
InChI_3D	1S/C31H37ClN4O/c1-20-5-12-30(36-15-13-25(14-16-36)35(3)4)28-18-24(8-10-27(20)28)34-31(37)29-11-6-22(19-33-29)26-9-7-23(32)17-21(26)2/h5-7,9,11-12,17,19,24-25H,8,10,13-16,18H2,1-4H3,(H,34,37)/t24-/m0/s1
AuxInfo	1/1/N:28,29,30,31,3,2,5,21,1,19,6,4,22,23,24,25,7,20,8,13,14,9,16,26,27,10,11,12,17,15,18,37,32,34,35,33,36/E:(3,4)(13,14)(15,16)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s3d11;s7d10;s4d12;s5d7;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s22s23;s13;s14;;;s8d17;s15s24s25;s18s26;s27s30s31;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;s31;s31;s31;s34;/rC:2.5981,.4975,0;;-6.7715,.5249,0;-6.1229,-.2437,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-5.4441,1.6453,0;-4.7964,.8759,0;-6.4294,1.4651,0;1.7284,-1.0038,0;-5.1321,-.0719,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-5.1035,2.5856,0;-3.8082,1.0469,0;-4.1147,2.7644,0;-3.6905,-3.1249,0;-2.3646,-2.0059,0;-4.3388,-2.3568,0;-3.013,-1.2377,0;-3.467,1.995,0;-2.7067,-2.9456,0;-7.0746,2.2291,0;.861,-1.5013,0;-1.0802,-2.3501,0;-1.3777,-4.0564,0;0,2.0104,0;-4.0034,-1.4093,0;-2.5995,1.4976,0;-1.7215,-3.1174,0;-1.7379,3.0001,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-7.2638,.4373,0;-6.2939,-.7135,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.1053,3.0856,0;-5.5962,2.6711,0;-3.8087,.5469,0;-3.3157,.9607,0;-3.6823,3.0155,0;-4.2874,3.2337,0;-3.5172,-3.594,0;-4.1226,-3.3766,0;-2.044,-1.6222,0;-1.9314,-2.2555,0;-4.6584,-2.7413,0;-4.7736,-2.1097,0;-3.1835,-.7677,0;-2.5802,-.9873,0;-3.1465,2.3788,0;-2.7048,-3.4456,0;-6.6926,2.5517,0;-7.3972,2.6111,0;-7.4566,1.9065,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-1.4639,-2.0294,0;-.7596,-1.9664,0;-.6966,-2.6707,0;-.9082,-3.8845,0;-1.8473,-4.2283,0;-1.2058,-4.5259,0;-2.5981,.9976,0;
Duplicates	CHEMBL5189782_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p0.sdf