CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110481 (11323)

Formula C₂₄H₂₆N₂O₂

MW 374.48

InChIKey NRAVEZHQNMKDRD-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 5.7909

PSA 65.98

MR 112.845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.95031

PM7_Total_Energy_ev -4261.88214

PM7_Electronic_Energy_ev -35197.84531

PM7_Dipole_Debye 0.73205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 400.99

PM7_COSMO_Volue_cubic_ang 469.02

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 3.252365550897419

OPENEYE_Name 4-[3-(1,1,4,4-tetramethyltetralin-6-yl)-1~{H}-pyrazol-5-yl]benzoic acid

SMILES c1cc(ccc1c2cc(n[nH]2)c3ccc4c(c3)C(CCC4(C)C)(C)C)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1[nH]nc(c1)c1ccc2c(c1)C(C)(C)CCC2(C)C

InChI 1/C24H26N2O2/c1-23(2)11-12-24(3,4)19-13-17(9-10-18(19)23)21-14-20(25-26-21)15-5-7-16(8-6-15)22(27)28/h5-10,13-14H,11-12H2,1-4H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C24H26N2O2/c1-23(2)11-12-24(3,4)19-13-17(9-10-18(19)23)21-14-20(25-26-21)15-5-7-16(8-6-15)22(27)28/h5-10,13-14H,11-12H2,1-4H3,(H,25,26)(H,27,28)

AuxInfo 1/1/N:21,22,23,24,1,2,4,5,3,6,17,18,7,8,9,11,10,12,13,15,14,16,19,20,26,25,27,28/E:(1,2)(3,4)(5,6)(7,8)(27,28)/F:21,22,23,24,1,2,4,5,3,6,17,18,7,8,9,11,10,12,13,15,14,16,19,20,26,25,28,27/E:(1,2)(3,4)(5,6)(7,8)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3d7;s4d5;s6;s7d12;s8s10;d8s9;s11;;s17;s12s17;s13s18;s19;s19;s20;s20;d14;s15s25;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s28;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-1.4643,2.2447,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.416,2.5535,0;-2.0027,.5851,0;;1.5883,-.8097,0;-1.2577,1.2604,0;2.768,-2.4376,0;-3.1644,1.8877,0;-2.9564,.9037,0;-.3065,.9518,0;1.0015,0,0;3.3548,-3.2473,0;-4.8645,1.5285,0;-4.6566,.5445,0;-4.1151,2.1979,0;-3.6993,.23,0;-5.4908,3.2795,0;-3.6437,3.0798,0;-2.9104,-.3846,0;-4.5223,-1.3143,0;.5008,1.5426,0;1.3133,.9518,0;2.947,-4.1604,0;4.3495,-3.144,0;2.7859,-.2467,0;.6804,-1.7726,0;-1.0924,2.5788,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-2.5186,3.0429,0;-1.9,.0958,0;-.2944,-.4041,0;-5.3285,1.3422,0;-5.1282,1.9533,0;-4.7275,.0496,0;-5.1563,.528,0;-5.7998,2.8865,0;-5.1818,3.6726,0;-5.8839,3.5886,0;-4.0847,3.3155,0;-3.4081,3.5208,0;-3.2028,2.8441,0;-2.6031,.0098,0;-3.2177,-.779,0;-2.516,-.6919,0;-4.9636,-1.0792,0;-4.0811,-1.5495,0;-4.7575,-1.7556,0;1.789,1.1056,0;4.6429,-3.5489,0;

Duplicates CHEMBL110481

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110481.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110481.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110481.sdf

Formula	C₂₄H₂₆N₂O₂
MW	374.48
InChIKey	NRAVEZHQNMKDRD-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	5.7909
PSA	65.98
MR	112.845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.95031
PM7_Total_Energy_ev	-4261.88214
PM7_Electronic_Energy_ev	-35197.84531
PM7_Dipole_Debye	0.73205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	400.99
PM7_COSMO_Volue_cubic_ang	469.02
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	3.252365550897419
OPENEYE_Name	4-[3-(1,1,4,4-tetramethyltetralin-6-yl)-1~{H}-pyrazol-5-yl]benzoic acid
SMILES	c1cc(ccc1c2cc(n[nH]2)c3ccc4c(c3)C(CCC4(C)C)(C)C)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1[nH]nc(c1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChI	1/C24H26N2O2/c1-23(2)11-12-24(3,4)19-13-17(9-10-18(19)23)21-14-20(25-26-21)15-5-7-16(8-6-15)22(27)28/h5-10,13-14H,11-12H2,1-4H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C24H26N2O2/c1-23(2)11-12-24(3,4)19-13-17(9-10-18(19)23)21-14-20(25-26-21)15-5-7-16(8-6-15)22(27)28/h5-10,13-14H,11-12H2,1-4H3,(H,25,26)(H,27,28)
AuxInfo	1/1/N:21,22,23,24,1,2,4,5,3,6,17,18,7,8,9,11,10,12,13,15,14,16,19,20,26,25,27,28/E:(1,2)(3,4)(5,6)(7,8)(27,28)/F:21,22,23,24,1,2,4,5,3,6,17,18,7,8,9,11,10,12,13,15,14,16,19,20,26,25,28,27/E:(1,2)(3,4)(5,6)(7,8)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3d7;s4d5;s6;s7d12;s8s10;d8s9;s11;;s17;s12s17;s13s18;s19;s19;s20;s20;d14;s15s25;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s28;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-1.4643,2.2447,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.416,2.5535,0;-2.0027,.5851,0;;1.5883,-.8097,0;-1.2577,1.2604,0;2.768,-2.4376,0;-3.1644,1.8877,0;-2.9564,.9037,0;-.3065,.9518,0;1.0015,0,0;3.3548,-3.2473,0;-4.8645,1.5285,0;-4.6566,.5445,0;-4.1151,2.1979,0;-3.6993,.23,0;-5.4908,3.2795,0;-3.6437,3.0798,0;-2.9104,-.3846,0;-4.5223,-1.3143,0;.5008,1.5426,0;1.3133,.9518,0;2.947,-4.1604,0;4.3495,-3.144,0;2.7859,-.2467,0;.6804,-1.7726,0;-1.0924,2.5788,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-2.5186,3.0429,0;-1.9,.0958,0;-.2944,-.4041,0;-5.3285,1.3422,0;-5.1282,1.9533,0;-4.7275,.0496,0;-5.1563,.528,0;-5.7998,2.8865,0;-5.1818,3.6726,0;-5.8839,3.5886,0;-4.0847,3.3155,0;-3.4081,3.5208,0;-3.2028,2.8441,0;-2.6031,.0098,0;-3.2177,-.779,0;-2.516,-.6919,0;-4.9636,-1.0792,0;-4.0811,-1.5495,0;-4.7575,-1.7556,0;1.789,1.1056,0;4.6429,-3.5489,0;
Duplicates	CHEMBL110481
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110481.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110481.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110481.sdf