CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16250_p7 (12950)

Formula C₂₆H₃₂ClN₆O₂

MW 496.03

InChIKey IOMMMLWIABWRKL-NVSWTSGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 2.9106

PSA 84.56

MR 144.434

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.64436

PM7_Total_Energy_ev -5592.29294

PM7_Electronic_Energy_ev -57170.26594

PM7_Dipole_Debye 29.22596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.47

PM7_LUMO_Energy_ev -4.314

PM7_COSMO_Area_square_ang 452.9

PM7_COSMO_Volue_cubic_ang 602.69

PM7_Electron_Affinity_ev 4.314

PM7_Ionization_Energy_ev 10.47

PM7_Energy_Gap_ev 6.156

PM7_Global_Hardness_ev 3.078

PM7_Global_Softness_ev 0.3248862897985705

PM7_Chemical_Potential_ev -7.392

PM7_Electronigativity_ev 7.392

PM7_Back_Donation_Energy_ev -0.7695

PM7_Electrophilicity_ev 8.876163742690059

OPENEYE_Name [(~{E})-4-[(3~{R})-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepan-1-yl]-4-oxo-but-2-enyl]-dimethyl-ammonium

SMILES c1cc2c(c(c1)Cl)n(c(n2)NC(=O)c3ccnc(c3)C)C4CCCCN(C4)C(=O)C=CC[NH+](C)C

Canonical_SMILES C[NH+](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)/p+1/fC26H32ClN6O2/h30-31H/q+1

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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-3.3374,2.8477,0;-2.7871,1.5449,0;-2.0346,3.3979,0;7.7963,-.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;1.6799,3.9131,0;4.2858,.5023,0;-2.4108,2.4714,0;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;-1.9654,4.719,0;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;-3.1492,3.3109,0;-3.5255,2.3844,0;-3.8006,3.0358,0;-3.2504,1.733,0;-2.3239,1.3567,0;-2.9753,1.0816,0;-1.5713,3.2098,0;-2.4978,3.586,0;4.5358,.9353,0;-1.9476,2.2832,0;

Duplicates DB16250_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p7.sdf

Formula	C₂₆H₃₂ClN₆O₂
MW	496.03
InChIKey	IOMMMLWIABWRKL-NVSWTSGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	2.9106
PSA	84.56
MR	144.434
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.64436
PM7_Total_Energy_ev	-5592.29294
PM7_Electronic_Energy_ev	-57170.26594
PM7_Dipole_Debye	29.22596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.47
PM7_LUMO_Energy_ev	-4.314
PM7_COSMO_Area_square_ang	452.9
PM7_COSMO_Volue_cubic_ang	602.69
PM7_Electron_Affinity_ev	4.314
PM7_Ionization_Energy_ev	10.47
PM7_Energy_Gap_ev	6.156
PM7_Global_Hardness_ev	3.078
PM7_Global_Softness_ev	0.3248862897985705
PM7_Chemical_Potential_ev	-7.392
PM7_Electronigativity_ev	7.392
PM7_Back_Donation_Energy_ev	-0.7695
PM7_Electrophilicity_ev	8.876163742690059
OPENEYE_Name	[(~{E})-4-[(3~{R})-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepan-1-yl]-4-oxo-but-2-enyl]-dimethyl-ammonium
SMILES	c1cc2c(c(c1)Cl)n(c(n2)NC(=O)c3ccnc(c3)C)C4CCCCN(C4)C(=O)C=CC[NH+](C)C
Canonical_SMILES	C[NH+](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)/p+1/fC26H32ClN6O2/h30-31H/q+1
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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-3.3374,2.8477,0;-2.7871,1.5449,0;-2.0346,3.3979,0;7.7963,-.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;1.6799,3.9131,0;4.2858,.5023,0;-2.4108,2.4714,0;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;-1.9654,4.719,0;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;-3.1492,3.3109,0;-3.5255,2.3844,0;-3.8006,3.0358,0;-3.2504,1.733,0;-2.3239,1.3567,0;-2.9753,1.0816,0;-1.5713,3.2098,0;-2.4978,3.586,0;4.5358,.9353,0;-1.9476,2.2832,0;
Duplicates	DB16250_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16250_p7.sdf