CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00966 (1134)

Formula C₃₃H₃₀N₄O₂

MW 514.63

InChIKey RMMXLENWKUUMAY-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.37

logP 7.2644

PSA 72.94

MR 157.412

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.41686

PM7_Total_Energy_ev -5792.61438

PM7_Electronic_Energy_ev -57436.91132

PM7_Dipole_Debye 8.54313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 512.91

PM7_COSMO_Volue_cubic_ang 637.31

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 2.8276859039836566

OPENEYE_Name 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzoic acid

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c4cc(cc(c4nc3CCC)C)c5nc6ccccc6n5C)C(=O)O

Canonical_SMILES CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)c1nc2c(n1C)cccc2

InChI 1/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/f/h38H

InChI_3D 1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)

AuxInfo 1/1/N:29,28,30,33,1,2,3,4,32,5,8,11,12,9,10,6,7,13,14,31,20,19,15,17,16,18,21,23,24,26,22,25,27,34,35,36,37,38,39/E:(14,15)(16,17)(38,39)/F:29,28,30,33,1,2,3,4,32,5,8,11,12,9,10,6,7,13,14,31,20,19,15,17,16,18,21,23,24,26,22,25,27,34,35,36,37,39,38/E:(14,15)(16,17)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d6;s7;s3;s4;;;s6d7;d5s15;d13s14;d8s16;s9d10;s13;d11;d20;d12s21;d14s22;s17;;s18;s20;;;s19;s26;s29s32;s21d25;s22d26;s23s25s30;s24s26s31;d27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;/rC:4.1262,-8.0351,0;4.8675,-8.7063,0;;0,1.0058,0;4.3313,-7.0563,0;6.597,-4.7236,0;4.8989,-4.368,0;5.8235,-8.3957,0;6.8031,-3.7398,0;5.1049,-3.3841,0;.868,-.4979,0;.868,1.5137,0;4.7861,1.3748,0;4.7862,-.3701,0;5.646,-5.0328,0;5.2873,-6.7456,0;4.2858,.5023,0;6.0382,-7.4137,0;6.058,-3.065,0;5.7868,1.375,0;1.736,-.0013,0;6.2927,.5124,0;1.736,1.0058,0;5.7918,-.3613,0;3.2858,.5022,0;7.3868,-.6953,0;6.9893,-7.1046,0;6.2837,2.2427,0;9.2492,.5422,0;3.0029,2.2678,0;6.263,-2.0863,0;8.2542,-1.1928,0;8.7517,-.3253,0;2.6938,-.3126,0;7.2785,.306,0;2.6938,1.3168,0;6.468,-1.1075,0;7.1971,-6.1265,0;7.7324,-7.7737,0;3.6507,-8.1896,0;4.7629,-9.1953,0;-.4327,-.2506,0;-.4337,1.2545,0;3.9592,-6.7223,0;6.9691,-5.0576,0;4.424,-4.5246,0;6.1941,-8.7313,0;7.2786,-3.5852,0;4.7313,-3.0518,0;.8677,-.9979,0;.868,2.0137,0;4.5354,1.8074,0;4.5374,-.8039,0;6.7176,1.9943,0;5.8498,2.4912,0;6.5322,2.6766,0;9.6829,.2934,0;8.8154,.7909,0;9.4979,.9759,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;6.7524,-2.1888,0;5.7736,-1.9838,0;8.0055,-1.6265,0;8.688,-1.4415,0;8.318,-.0766,0;9.1854,-.5741,0;8.208,-7.6192,0;

Duplicates DB00966

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00966.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00966.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00966.sdf

Formula	C₃₃H₃₀N₄O₂
MW	514.63
InChIKey	RMMXLENWKUUMAY-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.37
logP	7.2644
PSA	72.94
MR	157.412
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.41686
PM7_Total_Energy_ev	-5792.61438
PM7_Electronic_Energy_ev	-57436.91132
PM7_Dipole_Debye	8.54313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	512.91
PM7_COSMO_Volue_cubic_ang	637.31
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	2.8276859039836566
OPENEYE_Name	2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c4cc(cc(c4nc3CCC)C)c5nc6ccccc6n5C)C(=O)O
Canonical_SMILES	CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)c1nc2c(n1C)cccc2
InChI	1/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/f/h38H
InChI_3D	1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
AuxInfo	1/1/N:29,28,30,33,1,2,3,4,32,5,8,11,12,9,10,6,7,13,14,31,20,19,15,17,16,18,21,23,24,26,22,25,27,34,35,36,37,38,39/E:(14,15)(16,17)(38,39)/F:29,28,30,33,1,2,3,4,32,5,8,11,12,9,10,6,7,13,14,31,20,19,15,17,16,18,21,23,24,26,22,25,27,34,35,36,37,39,38/E:(14,15)(16,17)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d6;s7;s3;s4;;;s6d7;d5s15;d13s14;d8s16;s9d10;s13;d11;d20;d12s21;d14s22;s17;;s18;s20;;;s19;s26;s29s32;s21d25;s22d26;s23s25s30;s24s26s31;d27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;/rC:4.1262,-8.0351,0;4.8675,-8.7063,0;;0,1.0058,0;4.3313,-7.0563,0;6.597,-4.7236,0;4.8989,-4.368,0;5.8235,-8.3957,0;6.8031,-3.7398,0;5.1049,-3.3841,0;.868,-.4979,0;.868,1.5137,0;4.7861,1.3748,0;4.7862,-.3701,0;5.646,-5.0328,0;5.2873,-6.7456,0;4.2858,.5023,0;6.0382,-7.4137,0;6.058,-3.065,0;5.7868,1.375,0;1.736,-.0013,0;6.2927,.5124,0;1.736,1.0058,0;5.7918,-.3613,0;3.2858,.5022,0;7.3868,-.6953,0;6.9893,-7.1046,0;6.2837,2.2427,0;9.2492,.5422,0;3.0029,2.2678,0;6.263,-2.0863,0;8.2542,-1.1928,0;8.7517,-.3253,0;2.6938,-.3126,0;7.2785,.306,0;2.6938,1.3168,0;6.468,-1.1075,0;7.1971,-6.1265,0;7.7324,-7.7737,0;3.6507,-8.1896,0;4.7629,-9.1953,0;-.4327,-.2506,0;-.4337,1.2545,0;3.9592,-6.7223,0;6.9691,-5.0576,0;4.424,-4.5246,0;6.1941,-8.7313,0;7.2786,-3.5852,0;4.7313,-3.0518,0;.8677,-.9979,0;.868,2.0137,0;4.5354,1.8074,0;4.5374,-.8039,0;6.7176,1.9943,0;5.8498,2.4912,0;6.5322,2.6766,0;9.6829,.2934,0;8.8154,.7909,0;9.4979,.9759,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;6.7524,-2.1888,0;5.7736,-1.9838,0;8.0055,-1.6265,0;8.688,-1.4415,0;8.318,-.0766,0;9.1854,-.5741,0;8.208,-7.6192,0;
Duplicates	DB00966
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00966.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00966.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00966.sdf