CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104697_s0_p7_t0 (4888)

Formula C₃₈H₄₁ClN₃O₂

MW 607.21

InChIKey MRCJEQKYMFKMPT-VGFWVFIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.84

logP 7.7969

PSA 45.06

MR 190.327

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.94411

PM7_Total_Energy_ev -6630.87785

PM7_Electronic_Energy_ev -76701.13054

PM7_Dipole_Debye 15.44622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.236

PM7_LUMO_Energy_ev -3.364

PM7_COSMO_Area_square_ang 553.46

PM7_COSMO_Volue_cubic_ang 776.16

PM7_Electron_Affinity_ev 3.364

PM7_Ionization_Energy_ev 11.236

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -7.3

PM7_Electronigativity_ev 7.3

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 6.769563008130081

OPENEYE_Name (5~{R})-1,5-dibenzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]imidazolidine-2,4-dione

SMILES c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(N(C4=O)Cc5ccccc5)Cc6ccccc6

Canonical_SMILES Clc1cccc(c1)[C@H](CN1C(=O)N([C@@H](C1=O)Cc1ccccc1)Cc1ccccc1)CC[N@@H+]1CC[C@H](CC1)c1ccccc1

InChI 1/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,36H,19-25,27-28H2/p+1/fC38H41ClN3O2/h40H/q+1

InChI_3D 1S/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,36H,19-25,27-28H2/p+1/t34-,36+/m0/s1

AuxInfo 1/1/N:2,3,1,6,7,8,9,4,5,10,13,14,15,16,11,12,17,18,27,28,35,29,30,36,33,19,34,37,21,22,20,31,23,38,24,32,25,26,44,41,40,39,42,43/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(19,20)(22,23)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;s10;;d11s12;d13s14;d15s16;s17d19;d18s19;;;;;s27;s28;s20s27s28;s25;s21s32;s22;;s35;;s23s35s37;s25s26s37;s26s32s34;s29s30s36;d25;d26;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;/rC:2.4144,-2.883,0;-9.2761,5.0167,0;-4.6148,11.9092,0;1.4298,-3.0585,0;2.76,-1.9446,0;-9.2466,6.0162,0;-8.4282,4.4864,0;-3.7127,11.4776,0;-5.4428,11.3485,0;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-8.3602,6.4904,0;-7.5419,4.9605,0;-3.6379,10.4752,0;-5.3681,10.3461,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-7.5034,5.9649,0;-4.4652,9.9044,0;-1.0777,6.0058,0;.6396,6.3094,0;-4.7034,6.3349,0;-3.4632,7.38,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.0785,7.262,0;-6.6216,6.4365,0;-4.3908,8.9071,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-3.7047,6.4079,0;-4.3164,7.9099,0;0,2.0104,0;-5.2318,5.4859,0;-2.5367,7.7562,0;1.5805,5.9706,0;2.7354,-3.2663,0;-9.717,4.7808,0;-4.6519,12.4078,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-9.6716,6.2795,0;-8.4452,3.9866,0;-3.2998,11.7597,0;-5.8929,11.5663,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-8.3455,6.9901,0;-7.118,4.6953,0;-3.1868,10.2594,0;-5.7821,10.0658,0;-1.7223,7.16,0;.8368,7.6215,0;-.0449,5.1729,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-5.3599,7.6752,0;-6.8574,6.8774,0;-6.3857,5.9957,0;-3.8922,8.9443,0;-4.8894,8.8699,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.7985,4.5562,0;.3221,2.3928,0;

Duplicates CHEMBL104697_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p7_t0.sdf

Formula	C₃₈H₄₁ClN₃O₂
MW	607.21
InChIKey	MRCJEQKYMFKMPT-VGFWVFIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.84
logP	7.7969
PSA	45.06
MR	190.327
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.94411
PM7_Total_Energy_ev	-6630.87785
PM7_Electronic_Energy_ev	-76701.13054
PM7_Dipole_Debye	15.44622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.236
PM7_LUMO_Energy_ev	-3.364
PM7_COSMO_Area_square_ang	553.46
PM7_COSMO_Volue_cubic_ang	776.16
PM7_Electron_Affinity_ev	3.364
PM7_Ionization_Energy_ev	11.236
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-7.3
PM7_Electronigativity_ev	7.3
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	6.769563008130081
OPENEYE_Name	(5~{R})-1,5-dibenzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]imidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(N(C4=O)Cc5ccccc5)Cc6ccccc6
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)N([C@@H](C1=O)Cc1ccccc1)Cc1ccccc1)CC[N@@H+]1CC[C@H](CC1)c1ccccc1
InChI	1/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,36H,19-25,27-28H2/p+1/fC38H41ClN3O2/h40H/q+1
InChI_3D	1S/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,36H,19-25,27-28H2/p+1/t34-,36+/m0/s1
AuxInfo	1/1/N:2,3,1,6,7,8,9,4,5,10,13,14,15,16,11,12,17,18,27,28,35,29,30,36,33,19,34,37,21,22,20,31,23,38,24,32,25,26,44,41,40,39,42,43/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(19,20)(22,23)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;s10;;d11s12;d13s14;d15s16;s17d19;d18s19;;;;;s27;s28;s20s27s28;s25;s21s32;s22;;s35;;s23s35s37;s25s26s37;s26s32s34;s29s30s36;d25;d26;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;/rC:2.4144,-2.883,0;-9.2761,5.0167,0;-4.6148,11.9092,0;1.4298,-3.0585,0;2.76,-1.9446,0;-9.2466,6.0162,0;-8.4282,4.4864,0;-3.7127,11.4776,0;-5.4428,11.3485,0;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-8.3602,6.4904,0;-7.5419,4.9605,0;-3.6379,10.4752,0;-5.3681,10.3461,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-7.5034,5.9649,0;-4.4652,9.9044,0;-1.0777,6.0058,0;.6396,6.3094,0;-4.7034,6.3349,0;-3.4632,7.38,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.0785,7.262,0;-6.6216,6.4365,0;-4.3908,8.9071,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-3.7047,6.4079,0;-4.3164,7.9099,0;0,2.0104,0;-5.2318,5.4859,0;-2.5367,7.7562,0;1.5805,5.9706,0;2.7354,-3.2663,0;-9.717,4.7808,0;-4.6519,12.4078,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-9.6716,6.2795,0;-8.4452,3.9866,0;-3.2998,11.7597,0;-5.8929,11.5663,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-8.3455,6.9901,0;-7.118,4.6953,0;-3.1868,10.2594,0;-5.7821,10.0658,0;-1.7223,7.16,0;.8368,7.6215,0;-.0449,5.1729,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-5.3599,7.6752,0;-6.8574,6.8774,0;-6.3857,5.9957,0;-3.8922,8.9443,0;-4.8894,8.8699,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.7985,4.5562,0;.3221,2.3928,0;
Duplicates	CHEMBL104697_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p7_t0.sdf