CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16250_p0 (12949)

Formula C₂₆H₃₁ClN₆O₂

MW 495.02

InChIKey IOMMMLWIABWRKL-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.3277

PSA 83.36

MR 143.176

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.63987

PM7_Total_Energy_ev -5585.31229

PM7_Electronic_Energy_ev -56472.52254

PM7_Dipole_Debye 10.59112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 454.47

PM7_COSMO_Volue_cubic_ang 598.67

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 2.623364471106758

OPENEYE_Name ~{N}-[7-chloro-1-[(3~{R})-1-[(~{E})-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide

SMILES c1cc2c(c(c1)Cl)n(c(n2)NC(=O)c3ccnc(c3)C)C4CCCCN(C4)C(=O)C=CCN(C)C

Canonical_SMILES CN(C/C=C/C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(c2)C)nc2c1c(Cl)ccc2)C

InChI 1/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/f/h30H

InChI_3D 1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1

AuxInfo 1/1/N:23,24,25,17,18,1,14,19,3,2,13,4,6,26,20,5,21,11,7,22,10,8,16,9,15,12,35,27,28,31,32,30,29,34,33/E:(2,3)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4d5;s2;d8;d3s9;s5;;;w13;s7;s13;;s17;s17;s18;;s19s21;s11;;;s14;s6d11;s8d12;s9s12s22;s16s20s21;s12s15;s24s25s26;d15;d16;s10;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;/rC:;.868,-.4979,0;0,1.0058,0;6.2834,-1.2312,0;6.2833,.5038,0;7.2886,-1.2311,0;5.7859,-.3637,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;7.2885,.5039,0;3.2858,.5022,0;-.6678,4.4618,0;-1.6583,4.3244,0;4.7859,-.3637,0;-.0535,3.6727,0;3.7908,4.7067,0;2.9263,5.2217,0;3.9245,3.7098,0;1.9843,4.8656,0;2.2359,3.0735,0;3.2346,2.9811,0;7.7859,1.3714,0;-2.5105,6.8291,0;-3.8773,5.7653,0;-2.2725,5.1135,0;7.7963,-.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;1.6799,3.9131,0;4.2858,.5023,0;-2.8868,5.9026,0;4.2859,-1.2298,0;-.4298,2.7462,0;.868,2.5137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;6.0328,-1.6638,0;6.0326,.9365,0;7.5373,-1.6648,0;-.4796,4.925,0;-1.8464,3.8611,0;4.2888,4.6616,0;3.9451,5.1823,0;3.2712,5.5837,0;2.65,5.6385,0;4.2011,3.2933,0;4.3925,3.8858,0;1.9156,5.3609,0;1.4861,4.9085,0;1.7678,2.8978,0;2.3024,2.578,0;3.6645,2.7257,0;8.2197,1.1227,0;7.3521,1.6201,0;8.0346,1.8052,0;-2.0472,6.641,0;-2.9737,7.0173,0;-2.3223,7.2924,0;-3.8086,5.27,0;-3.946,6.2605,0;-4.3725,5.6966,0;-1.878,5.4206,0;-2.6671,4.8064,0;4.5358,.9353,0;

Duplicates DB16250_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p0.sdf

Formula	C₂₆H₃₁ClN₆O₂
MW	495.02
InChIKey	IOMMMLWIABWRKL-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.3277
PSA	83.36
MR	143.176
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.63987
PM7_Total_Energy_ev	-5585.31229
PM7_Electronic_Energy_ev	-56472.52254
PM7_Dipole_Debye	10.59112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	454.47
PM7_COSMO_Volue_cubic_ang	598.67
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	2.623364471106758
OPENEYE_Name	~{N}-[7-chloro-1-[(3~{R})-1-[(~{E})-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
SMILES	c1cc2c(c(c1)Cl)n(c(n2)NC(=O)c3ccnc(c3)C)C4CCCCN(C4)C(=O)C=CCN(C)C
Canonical_SMILES	CN(C/C=C/C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(c2)C)nc2c1c(Cl)ccc2)C
InChI	1/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/f/h30H
InChI_3D	1S/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/m1/s1
AuxInfo	1/1/N:23,24,25,17,18,1,14,19,3,2,13,4,6,26,20,5,21,11,7,22,10,8,16,9,15,12,35,27,28,31,32,30,29,34,33/E:(2,3)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4d5;s2;d8;d3s9;s5;;;w13;s7;s13;;s17;s17;s18;;s19s21;s11;;;s14;s6d11;s8d12;s9s12s22;s16s20s21;s12s15;s24s25s26;d15;d16;s10;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;/rC:;.868,-.4979,0;0,1.0058,0;6.2834,-1.2312,0;6.2833,.5038,0;7.2886,-1.2311,0;5.7859,-.3637,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;7.2885,.5039,0;3.2858,.5022,0;-.6678,4.4618,0;-1.6583,4.3244,0;4.7859,-.3637,0;-.0535,3.6727,0;3.7908,4.7067,0;2.9263,5.2217,0;3.9245,3.7098,0;1.9843,4.8656,0;2.2359,3.0735,0;3.2346,2.9811,0;7.7859,1.3714,0;-2.5105,6.8291,0;-3.8773,5.7653,0;-2.2725,5.1135,0;7.7963,-.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;1.6799,3.9131,0;4.2858,.5023,0;-2.8868,5.9026,0;4.2859,-1.2298,0;-.4298,2.7462,0;.868,2.5137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;6.0328,-1.6638,0;6.0326,.9365,0;7.5373,-1.6648,0;-.4796,4.925,0;-1.8464,3.8611,0;4.2888,4.6616,0;3.9451,5.1823,0;3.2712,5.5837,0;2.65,5.6385,0;4.2011,3.2933,0;4.3925,3.8858,0;1.9156,5.3609,0;1.4861,4.9085,0;1.7678,2.8978,0;2.3024,2.578,0;3.6645,2.7257,0;8.2197,1.1227,0;7.3521,1.6201,0;8.0346,1.8052,0;-2.0472,6.641,0;-2.9737,7.0173,0;-2.3223,7.2924,0;-3.8086,5.27,0;-3.946,6.2605,0;-4.3725,5.6966,0;-1.878,5.4206,0;-2.6671,4.8064,0;4.5358,.9353,0;
Duplicates	DB16250_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p0.sdf