CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189021 (2531053)

Formula C₃₃H₄₆N₄O₃

MW 546.75

InChIKey DMOAIGPIPAOVKX-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.15

logP 7.6869

PSA 76.46

MR 167.327

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.45128

PM7_Total_Energy_ev -6306.34409

PM7_Electronic_Energy_ev -64752.84654

PM7_Dipole_Debye 8.42486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 594.18

PM7_COSMO_Volue_cubic_ang 713.63

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 2.451931855309218

OPENEYE_Name [4-[[1-isopentyl-5-(piperidine-1-carbonyl)benzimidazol-2-yl]methyl]phenyl] ~{N}-heptylcarbamate

SMILES c1cc2c(cc1C(=O)N3CCCCC3)nc(n2CCC(C)C)Cc4ccc(cc4)OC(=O)NCCCCCCC

Canonical_SMILES CCCCCCCNC(=O)Oc1ccc(cc1)Cc1nc2c(n1CCC(C)C)ccc(c2)C(=O)N1CCCCC1

InChI 1/C33H46N4O3/c1-4-5-6-7-9-19-34-33(39)40-28-15-12-26(13-16-28)23-31-35-29-24-27(32(38)36-20-10-8-11-21-36)14-17-30(29)37(31)22-18-25(2)3/h12-17,24-25H,4-11,18-23H2,1-3H3,(H,34,39)/f/h34H

InChI_3D 1S/C33H46N4O3/c1-4-5-6-7-9-19-34-33(39)40-28-15-12-26(13-16-28)23-31-35-29-24-27(32(38)36-20-10-8-11-21-36)14-17-30(29)37(31)22-18-25(2)3/h12-17,24-25H,4-11,18-23H2,1-3H3,(H,34,39)

AuxInfo 1/1/N:21,22,23,25,26,27,28,16,29,17,18,2,3,1,5,6,4,30,32,19,20,31,24,7,33,9,8,12,10,11,13,14,15,37,34,36,35,38,39,40/E:(2,3)(10,11)(12,13)(15,16)(20,21)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;;s8;;;s16;s16;s17;s18;;;;s9s13;s21;s25;s26;s27;s28;;s30;s29;s22s23s30;s10d13;s11s13s31;s14s19s20;s15s32;d14;d15;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;/rC:;5.7834,-1.371,0;5.7832,.364,0;.868,.5079,0;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;0,-1.0058,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;7.2962,-.5034,0;3.2858,-.5036,0;-1.5143,-1.8829,0;8.7963,-1.3693,0;-1.5101,-4.8933,0;-2.3783,-4.397,0;-.6433,-4.3946,0;-2.3797,-3.3918,0;-.6447,-3.3894,0;13.2966,-7.4312,0;4.572,2.8551,0;3.93,4.1152,0;4.2858,-.5035,0;12.7966,-6.5652,0;12.2965,-5.6992,0;11.7965,-4.8332,0;11.2964,-3.9672,0;10.7964,-3.1012,0;3.3119,2.2131,0;3.0029,1.262,0;10.2963,-2.2352,0;3.621,3.1641,0;2.6938,-1.3184,0;2.6938,.311,0;-1.5129,-2.8829,0;9.7963,-1.3692,0;-2.381,-1.3841,0;8.2963,-2.2354,0;8.2962,-.5033,0;-.4337,.2487,0;5.5327,-1.8036,0;5.5326,.7967,0;.868,1.0079,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;-1.1885,-5.2762,0;-1.8306,-5.2771,0;-2.5477,-4.8675,0;-2.8709,-4.3114,0;-.1509,-4.3076,0;-.4725,-4.8645,0;-2.8718,-3.4803,0;-2.5532,-2.9229,0;-.4725,-2.92,0;-.1523,-3.4765,0;13.7296,-7.1812,0;12.8636,-7.6812,0;13.5466,-7.8642,0;4.7265,3.3306,0;4.4175,2.3796,0;5.0475,2.7006,0;3.4545,4.2697,0;4.4055,3.9607,0;4.0845,4.5907,0;4.2858,-1.0035,0;4.2858,-.0035,0;12.3636,-6.8153,0;13.2296,-6.3152,0;11.8635,-5.9493,0;12.7295,-5.4492,0;12.2295,-4.5832,0;11.3635,-5.0833,0;11.7294,-3.7172,0;10.8634,-4.2173,0;11.2294,-2.8512,0;10.3634,-3.3513,0;2.8364,2.3676,0;3.7874,2.0586,0;2.5273,1.4166,0;3.4784,1.1075,0;10.7293,-1.9852,0;9.8633,-2.4853,0;3.1454,3.3187,0;10.0462,-.9362,0;

Duplicates CHEMBL5189021

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189021.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189021.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189021.sdf

Formula	C₃₃H₄₆N₄O₃
MW	546.75
InChIKey	DMOAIGPIPAOVKX-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.15
logP	7.6869
PSA	76.46
MR	167.327
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.45128
PM7_Total_Energy_ev	-6306.34409
PM7_Electronic_Energy_ev	-64752.84654
PM7_Dipole_Debye	8.42486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	594.18
PM7_COSMO_Volue_cubic_ang	713.63
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	2.451931855309218
OPENEYE_Name	[4-[[1-isopentyl-5-(piperidine-1-carbonyl)benzimidazol-2-yl]methyl]phenyl] ~{N}-heptylcarbamate
SMILES	c1cc2c(cc1C(=O)N3CCCCC3)nc(n2CCC(C)C)Cc4ccc(cc4)OC(=O)NCCCCCCC
Canonical_SMILES	CCCCCCCNC(=O)Oc1ccc(cc1)Cc1nc2c(n1CCC(C)C)ccc(c2)C(=O)N1CCCCC1
InChI	1/C33H46N4O3/c1-4-5-6-7-9-19-34-33(39)40-28-15-12-26(13-16-28)23-31-35-29-24-27(32(38)36-20-10-8-11-21-36)14-17-30(29)37(31)22-18-25(2)3/h12-17,24-25H,4-11,18-23H2,1-3H3,(H,34,39)/f/h34H
InChI_3D	1S/C33H46N4O3/c1-4-5-6-7-9-19-34-33(39)40-28-15-12-26(13-16-28)23-31-35-29-24-27(32(38)36-20-10-8-11-21-36)14-17-30(29)37(31)22-18-25(2)3/h12-17,24-25H,4-11,18-23H2,1-3H3,(H,34,39)
AuxInfo	1/1/N:21,22,23,25,26,27,28,16,29,17,18,2,3,1,5,6,4,30,32,19,20,31,24,7,33,9,8,12,10,11,13,14,15,37,34,36,35,38,39,40/E:(2,3)(10,11)(12,13)(15,16)(20,21)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;;s8;;;s16;s16;s17;s18;;;;s9s13;s21;s25;s26;s27;s28;;s30;s29;s22s23s30;s10d13;s11s13s31;s14s19s20;s15s32;d14;d15;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;/rC:;5.7834,-1.371,0;5.7832,.364,0;.868,.5079,0;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;0,-1.0058,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;7.2962,-.5034,0;3.2858,-.5036,0;-1.5143,-1.8829,0;8.7963,-1.3693,0;-1.5101,-4.8933,0;-2.3783,-4.397,0;-.6433,-4.3946,0;-2.3797,-3.3918,0;-.6447,-3.3894,0;13.2966,-7.4312,0;4.572,2.8551,0;3.93,4.1152,0;4.2858,-.5035,0;12.7966,-6.5652,0;12.2965,-5.6992,0;11.7965,-4.8332,0;11.2964,-3.9672,0;10.7964,-3.1012,0;3.3119,2.2131,0;3.0029,1.262,0;10.2963,-2.2352,0;3.621,3.1641,0;2.6938,-1.3184,0;2.6938,.311,0;-1.5129,-2.8829,0;9.7963,-1.3692,0;-2.381,-1.3841,0;8.2963,-2.2354,0;8.2962,-.5033,0;-.4337,.2487,0;5.5327,-1.8036,0;5.5326,.7967,0;.868,1.0079,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;-1.1885,-5.2762,0;-1.8306,-5.2771,0;-2.5477,-4.8675,0;-2.8709,-4.3114,0;-.1509,-4.3076,0;-.4725,-4.8645,0;-2.8718,-3.4803,0;-2.5532,-2.9229,0;-.4725,-2.92,0;-.1523,-3.4765,0;13.7296,-7.1812,0;12.8636,-7.6812,0;13.5466,-7.8642,0;4.7265,3.3306,0;4.4175,2.3796,0;5.0475,2.7006,0;3.4545,4.2697,0;4.4055,3.9607,0;4.0845,4.5907,0;4.2858,-1.0035,0;4.2858,-.0035,0;12.3636,-6.8153,0;13.2296,-6.3152,0;11.8635,-5.9493,0;12.7295,-5.4492,0;12.2295,-4.5832,0;11.3635,-5.0833,0;11.7294,-3.7172,0;10.8634,-4.2173,0;11.2294,-2.8512,0;10.3634,-3.3513,0;2.8364,2.3676,0;3.7874,2.0586,0;2.5273,1.4166,0;3.4784,1.1075,0;10.7293,-1.9852,0;9.8633,-2.4853,0;3.1454,3.3187,0;10.0462,-.9362,0;
Duplicates	CHEMBL5189021
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189021.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189021.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189021.sdf