CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192048_m2_p0 (2534403)

Formula C₃₅H₄₆N₆O₃

MW 598.79

InChIKey KCKVZZPOYCTMCZ-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.39

logP 5.1854

PSA 93.8

MR 184.383

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.1185

PM7_Total_Energy_ev -6922.17922

PM7_Electronic_Energy_ev -82425.49484

PM7_Dipole_Debye 2.03461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.073

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 554.55

PM7_COSMO_Volue_cubic_ang 765.08

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 8.073

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -4.0935

PM7_Electronigativity_ev 4.0935

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 2.1053828684508105

OPENEYE_Name (1~{S},3~{R})-~{N}-cyclopentyl-1-[3-(1,1-dimethyl-2-oxo-2-piperazin-1-yl-ethoxy)phenyl]-~{N}-[[4-(1~{H}-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide

SMILES c1cc(cc(c1)OC(C(=O)N2CCNCC2)(C)C)N3CCCC(C3)C(=O)N(C4CCCC4)Cc5ccc(cc5)c6cn[nH]c6

Canonical_SMILES O=C(N(C1CCCC1)Cc1ccc(cc1)c1c[nH]nc1)[C@@H]1CCCN(C1)c1cccc(c1)OC(C(=O)N1CCNCC1)(C)C

InChI 1/C35H46N6O3/c1-35(2,34(43)39-19-16-36-17-20-39)44-32-11-5-10-31(21-32)40-18-6-7-28(25-40)33(42)41(30-8-3-4-9-30)24-26-12-14-27(15-13-26)29-22-37-38-23-29/h5,10-15,21-23,28,30,36H,3-4,6-9,16-20,24-25H2,1-2H3,(H,37,38)/f/h37H

InChI_3D 1S/C35H46N6O3/c1-35(2,34(43)39-19-16-36-17-20-39)44-32-11-5-10-31(21-32)40-18-6-7-28(25-40)33(42)41(30-8-3-4-9-30)24-26-12-14-27(15-13-26)29-22-37-38-23-29/h5,10-15,21-23,28,30,36H,3-4,6-9,16-20,24-25H2,1-2H3,(H,37,38)/t28-/m1/s1

AuxInfo 1/1/N:32,33,18,19,1,20,21,22,23,6,7,4,5,2,3,25,26,24,27,28,8,9,10,34,29,13,11,30,12,31,14,15,16,17,35,38,36,37,40,39,41,42,43,44/E:(1,2)(3,4)(8,9)(12,13)(14,15)(16,17)(19,20)(22,23)(37,38)/F:32,33,18,19,1,20,21,22,23,6,7,4,5,2,3,25,26,24,27,28,8,10,9,34,29,13,11,30,12,31,14,15,16,17,35,38,37,36,40,39,41,42,43,44/E:(1,2)(3,4)(8,9)(12,13)(14,15)(16,17)(19,20)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;s2d3;s9d10s11;s4d5;s6d8;d7s8;;;;s18;;s20;s18;s19;s20;;;s25;s26;;s16s21s29;s22s23;;;s13;s17s32s33;d9;s10s36;s25s26;s14s24s29;s17s27s28;s16s31s34;d16;d17;s15s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s37;s38;/rC:-.8697,4.5117,0;6.5436,1.4942,0;6.8432,-.2148,0;5.5535,1.3206,0;5.8531,-.3883,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;8.8879,.204,0;8.6095,1.7975,0;7.1834,.7256,0;8.1684,.8983,0;5.2032,.3784,0;0,3.0104,0;.8743,4.5194,0;2.5912,.7997,0;2.3856,7.3966,0;3.672,-2.8508,0;2.7435,-3.2267,0;-.8675,.4975,0;;3.6037,-1.8517,0;2.0988,-2.4564,0;-.8675,1.5027,0;-.0096,9.7756,0;-.8748,8.272,0;.8616,9.2743,0;-.0037,7.7707,0;.8675,1.5027,0;.8675,.4975,0;2.6331,-1.6108,0;3.3871,6.398,0;1.3871,6.3951,0;4.2182,.2057,0;2.3871,6.3966,0;9.7739,.6686,0;9.6013,1.6582,0;-.8735,9.272,0;0,2.0104,0;.8688,8.2694,0;3.2333,.0331,0;2.9341,1.7391,0;3.2509,7.8979,0;2.3885,5.3966,0;-1.3034,4.7604,0;6.7157,1.9636,0;7.1648,-.5976,0;5.2336,1.7049,0;5.683,-.8585,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;8.817,-.291,0;8.3752,2.2392,0;3.8098,-3.3314,0;4.1644,-2.7644,0;2.3288,-3.506,0;2.9783,-3.6681,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;4.1034,-1.8695,0;3.6732,-1.3566,0;1.706,-2.1471,0;1.7506,-2.8152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3323,10.1576,0;.3109,10.1594,0;-1.0456,7.802,0;-1.3672,8.359,0;1.031,9.7447,0;1.3544,9.1901,0;.3168,7.3869,0;-.3252,7.3878,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.1844,-1.3903,0;3.3864,6.898,0;3.3878,5.898,0;3.8871,6.3988,0;1.3878,5.8951,0;1.3864,6.8951,0;.8871,6.3944,0;4.1319,.6982,0;4.3046,-.2867,0;9.9489,2.0176,0;-1.3069,9.5213,0;

Duplicates CHEMBL5192048_m2_p0;CHEMBL5222443_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192048_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192048_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192048_m2_p0.sdf

Formula	C₃₅H₄₆N₆O₃
MW	598.79
InChIKey	KCKVZZPOYCTMCZ-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.39
logP	5.1854
PSA	93.8
MR	184.383
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.1185
PM7_Total_Energy_ev	-6922.17922
PM7_Electronic_Energy_ev	-82425.49484
PM7_Dipole_Debye	2.03461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.073
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	554.55
PM7_COSMO_Volue_cubic_ang	765.08
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	8.073
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-4.0935
PM7_Electronigativity_ev	4.0935
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	2.1053828684508105
OPENEYE_Name	(1~{S},3~{R})-~{N}-cyclopentyl-1-[3-(1,1-dimethyl-2-oxo-2-piperazin-1-yl-ethoxy)phenyl]-~{N}-[[4-(1~{H}-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide
SMILES	c1cc(cc(c1)OC(C(=O)N2CCNCC2)(C)C)N3CCCC(C3)C(=O)N(C4CCCC4)Cc5ccc(cc5)c6cn[nH]c6
Canonical_SMILES	O=C(N(C1CCCC1)Cc1ccc(cc1)c1c[nH]nc1)[C@@H]1CCCN(C1)c1cccc(c1)OC(C(=O)N1CCNCC1)(C)C
InChI	1/C35H46N6O3/c1-35(2,34(43)39-19-16-36-17-20-39)44-32-11-5-10-31(21-32)40-18-6-7-28(25-40)33(42)41(30-8-3-4-9-30)24-26-12-14-27(15-13-26)29-22-37-38-23-29/h5,10-15,21-23,28,30,36H,3-4,6-9,16-20,24-25H2,1-2H3,(H,37,38)/f/h37H
InChI_3D	1S/C35H46N6O3/c1-35(2,34(43)39-19-16-36-17-20-39)44-32-11-5-10-31(21-32)40-18-6-7-28(25-40)33(42)41(30-8-3-4-9-30)24-26-12-14-27(15-13-26)29-22-37-38-23-29/h5,10-15,21-23,28,30,36H,3-4,6-9,16-20,24-25H2,1-2H3,(H,37,38)/t28-/m1/s1
AuxInfo	1/1/N:32,33,18,19,1,20,21,22,23,6,7,4,5,2,3,25,26,24,27,28,8,9,10,34,29,13,11,30,12,31,14,15,16,17,35,38,36,37,40,39,41,42,43,44/E:(1,2)(3,4)(8,9)(12,13)(14,15)(16,17)(19,20)(22,23)(37,38)/F:32,33,18,19,1,20,21,22,23,6,7,4,5,2,3,25,26,24,27,28,8,10,9,34,29,13,11,30,12,31,14,15,16,17,35,38,37,36,40,39,41,42,43,44/E:(1,2)(3,4)(8,9)(12,13)(14,15)(16,17)(19,20)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;s2d3;s9d10s11;s4d5;s6d8;d7s8;;;;s18;;s20;s18;s19;s20;;;s25;s26;;s16s21s29;s22s23;;;s13;s17s32s33;d9;s10s36;s25s26;s14s24s29;s17s27s28;s16s31s34;d16;d17;s15s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s37;s38;/rC:-.8697,4.5117,0;6.5436,1.4942,0;6.8432,-.2148,0;5.5535,1.3206,0;5.8531,-.3883,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;8.8879,.204,0;8.6095,1.7975,0;7.1834,.7256,0;8.1684,.8983,0;5.2032,.3784,0;0,3.0104,0;.8743,4.5194,0;2.5912,.7997,0;2.3856,7.3966,0;3.672,-2.8508,0;2.7435,-3.2267,0;-.8675,.4975,0;;3.6037,-1.8517,0;2.0988,-2.4564,0;-.8675,1.5027,0;-.0096,9.7756,0;-.8748,8.272,0;.8616,9.2743,0;-.0037,7.7707,0;.8675,1.5027,0;.8675,.4975,0;2.6331,-1.6108,0;3.3871,6.398,0;1.3871,6.3951,0;4.2182,.2057,0;2.3871,6.3966,0;9.7739,.6686,0;9.6013,1.6582,0;-.8735,9.272,0;0,2.0104,0;.8688,8.2694,0;3.2333,.0331,0;2.9341,1.7391,0;3.2509,7.8979,0;2.3885,5.3966,0;-1.3034,4.7604,0;6.7157,1.9636,0;7.1648,-.5976,0;5.2336,1.7049,0;5.683,-.8585,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;8.817,-.291,0;8.3752,2.2392,0;3.8098,-3.3314,0;4.1644,-2.7644,0;2.3288,-3.506,0;2.9783,-3.6681,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;4.1034,-1.8695,0;3.6732,-1.3566,0;1.706,-2.1471,0;1.7506,-2.8152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3323,10.1576,0;.3109,10.1594,0;-1.0456,7.802,0;-1.3672,8.359,0;1.031,9.7447,0;1.3544,9.1901,0;.3168,7.3869,0;-.3252,7.3878,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.1844,-1.3903,0;3.3864,6.898,0;3.3878,5.898,0;3.8871,6.3988,0;1.3878,5.8951,0;1.3864,6.8951,0;.8871,6.3944,0;4.1319,.6982,0;4.3046,-.2867,0;9.9489,2.0176,0;-1.3069,9.5213,0;
Duplicates	CHEMBL5192048_m2_p0;CHEMBL5222443_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192048_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192048_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192048_m2_p0.sdf