CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195842 (2538578)

Formula C₃₀H₃₀N₄O₄

MW 510.59

InChIKey FIMVPBVAMHMNAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.51

logP 6.1132

PSA 88.24

MR 148.207

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.36994

PM7_Total_Energy_ev -6014.517

PM7_Electronic_Energy_ev -56232.82156

PM7_Dipole_Debye 8.49955

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 523.13

PM7_COSMO_Volue_cubic_ang 621.89

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 2.8425577646426654

OPENEYE_Name methyl 3-[2-(3-methoxycarbonylphenyl)-1,7-dipropyl-imidazo[4,5-f]benzimidazol-6-yl]benzoate

SMILES c1cc(cc(c1)C(=O)OC)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccc(c5)C(=O)OC)CCC

Canonical_SMILES CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccc(c1)C(=O)OC)c1cccc(c1)C(=O)OC

InChI 1/C30H30N4O4/c1-5-13-33-25-18-26-24(17-23(25)31-27(33)19-9-7-11-21(15-19)29(35)37-3)32-28(34(26)14-6-2)20-10-8-12-22(16-20)30(36)38-4/h7-12,15-18H,5-6,13-14H2,1-4H3

InChI_3D 1S/C30H30N4O4/c1-5-13-33-25-18-26-24(17-23(25)31-27(33)19-9-7-11-21(15-19)29(35)37-3)32-28(34(26)14-6-2)20-10-8-12-22(16-20)30(36)38-4/h7-12,15-18H,5-6,13-14H2,1-4H3

AuxInfo 1/0/N:23,24,25,26,27,28,1,2,3,4,5,6,29,30,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,31,32,33,34,35,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d5s7;d6s8;d9;s9;d10s15;s10d16;s11;s12;s13;s14;;;;;s23;s24;s27;s28;s15d19;s16d20;s17s19s29;s18s20s30;d21;d22;s21s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-2.5013,-.8698,0;7.3319,.8689,0;-1.5012,-.8654,0;6.3319,.8646,0;-3.0052,0,0;7.8358,-.0009,0;-1.5039,.8697,0;6.3344,-.8705,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;-2.509,.8742,0;7.3396,-.875,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;;4.8306,-.0007,0;-3.0103,1.7394,0;7.8408,-1.7403,0;-.3327,3.671,0;5.1695,3.662,0;-4.5116,2.6032,0;9.3421,-2.6042,0;-.0237,2.7199,0;4.8605,2.711,0;.2852,1.7689,0;4.5514,1.7599,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-2.5116,2.6062,0;7.3421,-2.6071,0;-4.0103,1.7379,0;8.8408,-1.7389,0;-2.75,-1.3035,0;7.5807,1.3027,0;-1.2506,-1.298,0;6.0813,1.2972,0;-3.5052,-.0022,0;8.3358,.0013,0;-1.2533,1.3024,0;6.0838,-1.3032,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.8082,3.5165,0;.1428,3.8255,0;-.4872,4.1466,0;4.694,3.8165,0;5.6451,3.5075,0;5.3241,4.1375,0;-4.9443,2.3526,0;-4.079,2.8539,0;-4.7623,3.0358,0;9.7747,-2.3536,0;8.9094,-2.8548,0;9.5927,-3.0369,0;.4518,2.8744,0;-.4993,2.5655,0;5.336,2.5564,0;4.3849,2.8655,0;.7608,1.9234,0;-.1903,1.6144,0;5.0269,1.6054,0;4.0759,1.9145,0;

Duplicates CHEMBL5195842

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195842.sdf

Formula	C₃₀H₃₀N₄O₄
MW	510.59
InChIKey	FIMVPBVAMHMNAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.51
logP	6.1132
PSA	88.24
MR	148.207
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.36994
PM7_Total_Energy_ev	-6014.517
PM7_Electronic_Energy_ev	-56232.82156
PM7_Dipole_Debye	8.49955
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	523.13
PM7_COSMO_Volue_cubic_ang	621.89
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	2.8425577646426654
OPENEYE_Name	methyl 3-[2-(3-methoxycarbonylphenyl)-1,7-dipropyl-imidazo[4,5-f]benzimidazol-6-yl]benzoate
SMILES	c1cc(cc(c1)C(=O)OC)c2nc3cc4c(cc3n2CCC)n(c(n4)c5cccc(c5)C(=O)OC)CCC
Canonical_SMILES	CCCn1c(nc2c1cc1c(c2)nc(n1CCC)c1cccc(c1)C(=O)OC)c1cccc(c1)C(=O)OC
InChI	1/C30H30N4O4/c1-5-13-33-25-18-26-24(17-23(25)31-27(33)19-9-7-11-21(15-19)29(35)37-3)32-28(34(26)14-6-2)20-10-8-12-22(16-20)30(36)38-4/h7-12,15-18H,5-6,13-14H2,1-4H3
InChI_3D	1S/C30H30N4O4/c1-5-13-33-25-18-26-24(17-23(25)31-27(33)19-9-7-11-21(15-19)29(35)37-3)32-28(34(26)14-6-2)20-10-8-12-22(16-20)30(36)38-4/h7-12,15-18H,5-6,13-14H2,1-4H3
AuxInfo	1/0/N:23,24,25,26,27,28,1,2,3,4,5,6,29,30,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,31,32,33,34,35,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d5s7;d6s8;d9;s9;d10s15;s10d16;s11;s12;s13;s14;;;;;s23;s24;s27;s28;s15d19;s16d20;s17s19s29;s18s20s30;d21;d22;s21s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-2.5013,-.8698,0;7.3319,.8689,0;-1.5012,-.8654,0;6.3319,.8646,0;-3.0052,0,0;7.8358,-.0009,0;-1.5039,.8697,0;6.3344,-.8705,0;2.4229,-1.0029,0;2.4229,1.0075,0;-1,0,0;5.8306,-.0007,0;-2.509,.8742,0;7.3396,-.875,0;1.5554,-.5054,0;3.2903,-.5011,0;1.5554,.5054,0;3.2903,.4998,0;;4.8306,-.0007,0;-3.0103,1.7394,0;7.8408,-1.7403,0;-.3327,3.671,0;5.1695,3.662,0;-4.5116,2.6032,0;9.3421,-2.6042,0;-.0237,2.7199,0;4.8605,2.711,0;.2852,1.7689,0;4.5514,1.7599,0;.5941,-.8175,0;4.2421,-.8105,0;.5942,.8178,0;4.2423,.8089,0;-2.5116,2.6062,0;7.3421,-2.6071,0;-4.0103,1.7379,0;8.8408,-1.7389,0;-2.75,-1.3035,0;7.5807,1.3027,0;-1.2506,-1.298,0;6.0813,1.2972,0;-3.5052,-.0022,0;8.3358,.0013,0;-1.2533,1.3024,0;6.0838,-1.3032,0;2.4238,-1.5029,0;2.4241,1.5075,0;-.8082,3.5165,0;.1428,3.8255,0;-.4872,4.1466,0;4.694,3.8165,0;5.6451,3.5075,0;5.3241,4.1375,0;-4.9443,2.3526,0;-4.079,2.8539,0;-4.7623,3.0358,0;9.7747,-2.3536,0;8.9094,-2.8548,0;9.5927,-3.0369,0;.4518,2.8744,0;-.4993,2.5655,0;5.336,2.5564,0;4.3849,2.8655,0;.7608,1.9234,0;-.1903,1.6144,0;5.0269,1.6054,0;4.0759,1.9145,0;
Duplicates	CHEMBL5195842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195842.sdf