CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07320_p0 (6738)

Formula C₂₅H₂₇N₃O₂

MW 401.51

InChIKey MEDLHZCDTXWLOC-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 5.4053

PSA 78.01

MR 118.733

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.6598

PM7_Total_Energy_ev -4583.31791

PM7_Electronic_Energy_ev -38282.2293

PM7_Dipole_Debye 6.19757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 431.05

PM7_COSMO_Volue_cubic_ang 491.33

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.9426965801600775

OPENEYE_Name 4-[6-[[(4-methylcyclohexyl)amino]methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid

SMILES c1cc(ccc1c2c3c([nH]n2)-c4ccc(cc4C3)CNC5CCC(CC5)C)C(=O)O

Canonical_SMILES C[C@@H]1CC[C@@H](CC1)NCc1ccc2c(c1)Cc1c2[nH]nc1c1ccc(cc1)C(=O)O

InChI 1/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/f/h28-29H

InChI_3D 1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+

AuxInfo 1/1/N:24,18,19,6,1,2,4,5,20,21,3,7,17,25,22,13,8,10,11,23,9,12,14,15,16,28,26,27,29,30/E:(2,3)(5,6)(7,8)(9,10)(29,30)/F:24,18,19,6,1,2,4,5,20,21,3,7,17,25,22,13,8,10,11,23,9,12,14,15,16,28,26,27,30,29/E:(2,3)(5,6)(7,8)(9,10)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s7d9;;s6d7;s8s12;s9d12;s10;s11s12;;;s18;s19;s18s19;s20s21;s22;s13;d14;s15s26;s23s25;d16;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s27;s28;s30;/rC:5.9644,.6408,0;4.9506,-.7672,0;.8736,1.5067,0;6.7801,.0535,0;5.7664,-1.3545,0;.0051,1.0055,0;.8635,-.5043,0;5.0537,.2275,0;1.7426,.9967,0;6.6853,-.9471,0;1.7415,-.0079,0;3.2908,.4981,0;;4.2422,.8118,0;2.6984,1.3061,0;7.4968,-1.5314,0;2.6967,-.3194,0;-3.387,-3.3311,0;-2.0658,-4.4556,0;-2.7355,-2.5656,0;-1.4143,-3.6901,0;-3.0489,-4.2722,0;-1.7459,-2.7413,0;-3.0628,-6.0222,0;-.8685,-.4956,0;4.2379,1.8138,0;3.2838,2.1191,0;-1.7371,-.9913,0;7.3966,-2.5264,0;8.4086,-1.1208,0;6.0138,1.1384,0;4.4944,-.9719,0;.8754,2.0067,0;7.2354,.2602,0;5.7148,-1.8518,0;-.4273,1.2566,0;.86,-1.0043,0;3.1296,-.5696,0;2.493,-.776,0;-3.8213,-3.5789,0;-3.7061,-2.9462,0;-1.6348,-4.7091,0;-2.241,-4.9239,0;-3.1673,-2.3135,0;-2.5631,-2.0963,0;-.9786,-3.4449,0;-1.0963,-4.076,0;-3.5418,-4.3561,0;-1.2527,-2.6588,0;-2.5628,-6.0262,0;-3.5628,-6.0182,0;-3.0668,-6.5222,0;-.6207,-.9299,0;-1.1163,-.0614,0;3.1272,2.5939,0;-2.1688,-.7391,0;8.8144,-1.4129,0;

Duplicates DB07320_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p0.sdf

Formula	C₂₅H₂₇N₃O₂
MW	401.51
InChIKey	MEDLHZCDTXWLOC-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	5.4053
PSA	78.01
MR	118.733
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.6598
PM7_Total_Energy_ev	-4583.31791
PM7_Electronic_Energy_ev	-38282.2293
PM7_Dipole_Debye	6.19757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	431.05
PM7_COSMO_Volue_cubic_ang	491.33
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.9426965801600775
OPENEYE_Name	4-[6-[[(4-methylcyclohexyl)amino]methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid
SMILES	c1cc(ccc1c2c3c([nH]n2)-c4ccc(cc4C3)CNC5CCC(CC5)C)C(=O)O
Canonical_SMILES	C[C@@H]1CC[C@@H](CC1)NCc1ccc2c(c1)Cc1c2[nH]nc1c1ccc(cc1)C(=O)O
InChI	1/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/f/h28-29H
InChI_3D	1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+
AuxInfo	1/1/N:24,18,19,6,1,2,4,5,20,21,3,7,17,25,22,13,8,10,11,23,9,12,14,15,16,28,26,27,29,30/E:(2,3)(5,6)(7,8)(9,10)(29,30)/F:24,18,19,6,1,2,4,5,20,21,3,7,17,25,22,13,8,10,11,23,9,12,14,15,16,28,26,27,30,29/E:(2,3)(5,6)(7,8)(9,10)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s7d9;;s6d7;s8s12;s9d12;s10;s11s12;;;s18;s19;s18s19;s20s21;s22;s13;d14;s15s26;s23s25;d16;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s27;s28;s30;/rC:5.9644,.6408,0;4.9506,-.7672,0;.8736,1.5067,0;6.7801,.0535,0;5.7664,-1.3545,0;.0051,1.0055,0;.8635,-.5043,0;5.0537,.2275,0;1.7426,.9967,0;6.6853,-.9471,0;1.7415,-.0079,0;3.2908,.4981,0;;4.2422,.8118,0;2.6984,1.3061,0;7.4968,-1.5314,0;2.6967,-.3194,0;-3.387,-3.3311,0;-2.0658,-4.4556,0;-2.7355,-2.5656,0;-1.4143,-3.6901,0;-3.0489,-4.2722,0;-1.7459,-2.7413,0;-3.0628,-6.0222,0;-.8685,-.4956,0;4.2379,1.8138,0;3.2838,2.1191,0;-1.7371,-.9913,0;7.3966,-2.5264,0;8.4086,-1.1208,0;6.0138,1.1384,0;4.4944,-.9719,0;.8754,2.0067,0;7.2354,.2602,0;5.7148,-1.8518,0;-.4273,1.2566,0;.86,-1.0043,0;3.1296,-.5696,0;2.493,-.776,0;-3.8213,-3.5789,0;-3.7061,-2.9462,0;-1.6348,-4.7091,0;-2.241,-4.9239,0;-3.1673,-2.3135,0;-2.5631,-2.0963,0;-.9786,-3.4449,0;-1.0963,-4.076,0;-3.5418,-4.3561,0;-1.2527,-2.6588,0;-2.5628,-6.0262,0;-3.5628,-6.0182,0;-3.0668,-6.5222,0;-.6207,-.9299,0;-1.1163,-.0614,0;3.1272,2.5939,0;-2.1688,-.7391,0;8.8144,-1.4129,0;
Duplicates	DB07320_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07320_p0.sdf