CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194357_p0 (2536969)

Formula C₃₀H₃₂Cl₂N₄O₃

MW 567.51

InChIKey NCDHTRYRDKAAFI-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.28

logP 6.8952

PSA 79.1

MR 160.521

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.12909

PM7_Total_Energy_ev -6280.36848

PM7_Electronic_Energy_ev -58773.27371

PM7_Dipole_Debye 3.85159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 581.62

PM7_COSMO_Volue_cubic_ang 656.57

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 2.9767074709574044

OPENEYE_Name (3,5-dichlorophenyl)methyl ~{N}-[2-ethyl-6-[4-[[(1~{S},2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methyl-imidazo[1,2-a]pyridin-3-yl]carbamate

SMILES c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4cc(cc(c4)Cl)Cl)CC)C)CN5CCCC5CO

Canonical_SMILES OC[C@@H]1CCCN1Cc1ccc(cc1)c1cc(C)c2n(c1)c(NC(=O)OCc1cc(Cl)cc(c1)Cl)c(n2)CC

InChI 1/C30H32Cl2N4O3/c1-3-27-29(34-30(38)39-18-21-12-24(31)14-25(32)13-21)36-16-23(11-19(2)28(36)33-27)22-8-6-20(7-9-22)15-35-10-4-5-26(35)17-37/h6-9,11-14,16,26,37H,3-5,10,15,17-18H2,1-2H3,(H,34,38)/f/h34H

InChI_3D 1S/C30H32Cl2N4O3/c1-3-27-29(34-30(38)39-18-21-12-24(31)14-25(32)13-21)36-16-23(11-19(2)28(36)33-27)22-8-6-20(7-9-22)15-35-10-4-5-26(35)17-37/h6-9,11-14,16,26,37H,3-5,10,15,17-18H2,1-2H3,(H,34,38)/t26-/m0/s1

AuxInfo 1/1/N:26,25,29,21,22,3,4,1,2,23,16,5,6,7,27,17,30,28,19,9,10,8,18,11,12,24,13,15,14,20,38,39,31,34,33,32,36,35,37/E:(6,7)(8,9)(12,13)(24,25)(31,32)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;d13;;;;s8s16d17;s15d16;;;s21;s21;s22;s19;;s9;s10;s13s26;s24;s13d15;s14s15s17;s23s24s27;s14s20;d20;s30;s20s28;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s36;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.5579,5.9552,0;1.8456,7.1181,0;.1948,7.6519,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;-.1145,6.6955,0;1.1764,7.8681,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.5655,3.7243,0;-6.0842,5.075,0;-6.5838,4.207,0;-5.1064,4.8659,0;-5.9143,3.462,0;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-5.4141,2.5961,0;2.6938,-.3126,0;1.736,1.0058,0;-4.997,3.8715,0;3.2346,2.9811,0;1.5874,3.5164,0;-4.9138,1.7302,0;2.8746,4.6753,0;-1.092,6.4848,0;1.4841,8.8196,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.4041,5.4795,0;2.3349,7.2213,0;-.1414,8.022,0;-.4327,-.2506,0;.868,2.0137,0;-6.5411,5.2781,0;-5.9295,5.5504,0;-6.9184,3.8355,0;-6.9884,4.5006,0;-5.0545,5.3632,0;-4.6064,4.8673,0;-6.319,3.1682,0;1.3674,-1.4982,0;.3674,-1.4976,0;.8672,-1.9979,0;6.0358,1.0024,0;6.0358,.0024,0;6.5358,.5024,0;-3.7277,2.5671,0;-3.2302,3.4346,0;1.8339,5.084,0;2.5771,5.7531,0;5.0358,1.0023,0;5.0358,.0023,0;-5.847,2.346,0;-4.9811,2.8462,0;3.7237,3.0851,0;-5.1637,1.2971,0;

Duplicates CHEMBL5194357_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p0.sdf

Formula	C₃₀H₃₂Cl₂N₄O₃
MW	567.51
InChIKey	NCDHTRYRDKAAFI-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.28
logP	6.8952
PSA	79.1
MR	160.521
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.12909
PM7_Total_Energy_ev	-6280.36848
PM7_Electronic_Energy_ev	-58773.27371
PM7_Dipole_Debye	3.85159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	581.62
PM7_COSMO_Volue_cubic_ang	656.57
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	2.9767074709574044
OPENEYE_Name	(3,5-dichlorophenyl)methyl ~{N}-[2-ethyl-6-[4-[[(1~{S},2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methyl-imidazo[1,2-a]pyridin-3-yl]carbamate
SMILES	c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4cc(cc(c4)Cl)Cl)CC)C)CN5CCCC5CO
Canonical_SMILES	OC[C@@H]1CCCN1Cc1ccc(cc1)c1cc(C)c2n(c1)c(NC(=O)OCc1cc(Cl)cc(c1)Cl)c(n2)CC
InChI	1/C30H32Cl2N4O3/c1-3-27-29(34-30(38)39-18-21-12-24(31)14-25(32)13-21)36-16-23(11-19(2)28(36)33-27)22-8-6-20(7-9-22)15-35-10-4-5-26(35)17-37/h6-9,11-14,16,26,37H,3-5,10,15,17-18H2,1-2H3,(H,34,38)/f/h34H
InChI_3D	1S/C30H32Cl2N4O3/c1-3-27-29(34-30(38)39-18-21-12-24(31)14-25(32)13-21)36-16-23(11-19(2)28(36)33-27)22-8-6-20(7-9-22)15-35-10-4-5-26(35)17-37/h6-9,11-14,16,26,37H,3-5,10,15,17-18H2,1-2H3,(H,34,38)/t26-/m0/s1
AuxInfo	1/1/N:26,25,29,21,22,3,4,1,2,23,16,5,6,7,27,17,30,28,19,9,10,8,18,11,12,24,13,15,14,20,38,39,31,34,33,32,36,35,37/E:(6,7)(8,9)(12,13)(24,25)(31,32)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;d13;;;;s8s16d17;s15d16;;;s21;s21;s22;s19;;s9;s10;s13s26;s24;s13d15;s14s15s17;s23s24s27;s14s20;d20;s30;s20s28;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s36;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.5579,5.9552,0;1.8456,7.1181,0;.1948,7.6519,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;-.1145,6.6955,0;1.1764,7.8681,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.5655,3.7243,0;-6.0842,5.075,0;-6.5838,4.207,0;-5.1064,4.8659,0;-5.9143,3.462,0;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-5.4141,2.5961,0;2.6938,-.3126,0;1.736,1.0058,0;-4.997,3.8715,0;3.2346,2.9811,0;1.5874,3.5164,0;-4.9138,1.7302,0;2.8746,4.6753,0;-1.092,6.4848,0;1.4841,8.8196,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.4041,5.4795,0;2.3349,7.2213,0;-.1414,8.022,0;-.4327,-.2506,0;.868,2.0137,0;-6.5411,5.2781,0;-5.9295,5.5504,0;-6.9184,3.8355,0;-6.9884,4.5006,0;-5.0545,5.3632,0;-4.6064,4.8673,0;-6.319,3.1682,0;1.3674,-1.4982,0;.3674,-1.4976,0;.8672,-1.9979,0;6.0358,1.0024,0;6.0358,.0024,0;6.5358,.5024,0;-3.7277,2.5671,0;-3.2302,3.4346,0;1.8339,5.084,0;2.5771,5.7531,0;5.0358,1.0023,0;5.0358,.0023,0;-5.847,2.346,0;-4.9811,2.8462,0;3.7237,3.0851,0;-5.1637,1.2971,0;
Duplicates	CHEMBL5194357_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194357_p0.sdf