CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188712 (103010)

Formula C₃₂H₃₇NO₅

MW 515.65

InChIKey DDUQPNOYEJDLNX-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.49

logP 8.3744

PSA 99.77

MR 155.707

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.00147

PM7_Total_Energy_ev -6092.90204

PM7_Electronic_Energy_ev -54448.6316

PM7_Dipole_Debye 10.20083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 568.87

PM7_COSMO_Volue_cubic_ang 643.94

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.3934726004084412

OPENEYE_Name 5-(dodecylamino)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid

SMILES c1cc(cc(c1c2c3ccc(cc3oc-4cc(=O)ccc24)O)C(=O)O)NCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCNc1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1ccc(c2)O

InChI 1/C32H37NO5/c1-2-3-4-5-6-7-8-9-10-11-18-33-22-12-15-25(28(19-22)32(36)37)31-26-16-13-23(34)20-29(26)38-30-21-24(35)14-17-27(30)31/h12-17,19-21,33-34H,2-11,18H2,1H3,(H,36,37)/f/h36H

InChI_3D 1S/C32H37NO5/c1-2-3-4-5-6-7-8-9-10-11-18-33-22-12-15-25(28(19-22)32(36)37)31-26-16-13-23(34)20-29(26)38-30-21-24(35)14-17-27(30)31/h12-17,19-21,33-34H,2-11,18H2,1H3,(H,36,37)

AuxInfo 1/1/N:21,22,23,24,25,26,27,28,29,30,31,3,4,14,1,2,13,32,5,6,15,10,12,19,7,8,17,9,11,18,16,20,33,37,34,35,38,36/E:(36,37)/F:21,22,23,24,25,26,27,28,29,30,31,3,4,14,1,2,13,32,5,6,15,10,12,19,7,8,17,9,11,18,16,20,33,37,34,38,35,36/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s6d8;s4d6;;d13;;s7s8;s13d16;d15s17;s14s15;s9;;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s10s32;d19;d20;s11s18;s12;s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s38;/rC:3.4627,2.7565,0;.8679,.5079,0;3.46,3.7617,0;;1.725,3.7571,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7277,2.7519,0;2.5912,4.2671,0;1.7371,-1.0057,0;0,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;.8637,2.2483,0;12.9647,11.2948,0;12.1,10.7925,0;11.2353,10.2902,0;10.3707,9.7879,0;9.506,9.2856,0;8.6413,8.7833,0;7.7766,8.281,0;6.9119,7.7786,0;6.0472,7.2763,0;5.1825,6.774,0;4.3179,6.2717,0;3.4532,5.7694,0;2.5885,5.2671,0;6.0813,-1.5062,0;.8679,1.2483,0;2.6038,-1.5046,0;-.8653,-1.507,0;-.0043,2.7447,0;3.896,2.507,0;.8679,1.0079,0;3.8931,4.0116,0;-.4337,.2487,0;1.2906,4.0046,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;13.2159,10.8625,0;12.7136,11.7272,0;13.3971,11.546,0;11.8489,11.2249,0;12.3512,10.3602,0;10.9842,10.7225,0;11.4865,9.8579,0;10.1195,10.2202,0;10.6218,9.3555,0;9.2548,9.7179,0;9.7571,8.8532,0;8.3901,9.2156,0;8.8924,8.3509,0;7.5254,8.7133,0;8.0278,7.8486,0;6.6608,8.211,0;7.1631,7.3463,0;5.7961,7.7087,0;6.2984,6.844,0;4.9314,7.2064,0;5.4337,6.3417,0;4.0667,6.7041,0;4.569,5.8394,0;3.202,6.2017,0;3.7043,5.3371,0;2.1548,5.5159,0;-.8645,-2.007,0;-.4363,2.4929,0;

Duplicates ChEBI188712

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188712.sdf

Formula	C₃₂H₃₇NO₅
MW	515.65
InChIKey	DDUQPNOYEJDLNX-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.49
logP	8.3744
PSA	99.77
MR	155.707
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.00147
PM7_Total_Energy_ev	-6092.90204
PM7_Electronic_Energy_ev	-54448.6316
PM7_Dipole_Debye	10.20083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	568.87
PM7_COSMO_Volue_cubic_ang	643.94
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.3934726004084412
OPENEYE_Name	5-(dodecylamino)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid
SMILES	c1cc(cc(c1c2c3ccc(cc3oc-4cc(=O)ccc24)O)C(=O)O)NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNc1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1ccc(c2)O
InChI	1/C32H37NO5/c1-2-3-4-5-6-7-8-9-10-11-18-33-22-12-15-25(28(19-22)32(36)37)31-26-16-13-23(34)20-29(26)38-30-21-24(35)14-17-27(30)31/h12-17,19-21,33-34H,2-11,18H2,1H3,(H,36,37)/f/h36H
InChI_3D	1S/C32H37NO5/c1-2-3-4-5-6-7-8-9-10-11-18-33-22-12-15-25(28(19-22)32(36)37)31-26-16-13-23(34)20-29(26)38-30-21-24(35)14-17-27(30)31/h12-17,19-21,33-34H,2-11,18H2,1H3,(H,36,37)
AuxInfo	1/1/N:21,22,23,24,25,26,27,28,29,30,31,3,4,14,1,2,13,32,5,6,15,10,12,19,7,8,17,9,11,18,16,20,33,37,34,35,38,36/E:(36,37)/F:21,22,23,24,25,26,27,28,29,30,31,3,4,14,1,2,13,32,5,6,15,10,12,19,7,8,17,9,11,18,16,20,33,37,34,38,35,36/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s6d8;s4d6;;d13;;s7s8;s13d16;d15s17;s14s15;s9;;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s10s32;d19;d20;s11s18;s12;s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s38;/rC:3.4627,2.7565,0;.8679,.5079,0;3.46,3.7617,0;;1.725,3.7571,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7277,2.7519,0;2.5912,4.2671,0;1.7371,-1.0057,0;0,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;.8637,2.2483,0;12.9647,11.2948,0;12.1,10.7925,0;11.2353,10.2902,0;10.3707,9.7879,0;9.506,9.2856,0;8.6413,8.7833,0;7.7766,8.281,0;6.9119,7.7786,0;6.0472,7.2763,0;5.1825,6.774,0;4.3179,6.2717,0;3.4532,5.7694,0;2.5885,5.2671,0;6.0813,-1.5062,0;.8679,1.2483,0;2.6038,-1.5046,0;-.8653,-1.507,0;-.0043,2.7447,0;3.896,2.507,0;.8679,1.0079,0;3.8931,4.0116,0;-.4337,.2487,0;1.2906,4.0046,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;13.2159,10.8625,0;12.7136,11.7272,0;13.3971,11.546,0;11.8489,11.2249,0;12.3512,10.3602,0;10.9842,10.7225,0;11.4865,9.8579,0;10.1195,10.2202,0;10.6218,9.3555,0;9.2548,9.7179,0;9.7571,8.8532,0;8.3901,9.2156,0;8.8924,8.3509,0;7.5254,8.7133,0;8.0278,7.8486,0;6.6608,8.211,0;7.1631,7.3463,0;5.7961,7.7087,0;6.2984,6.844,0;4.9314,7.2064,0;5.4337,6.3417,0;4.0667,6.7041,0;4.569,5.8394,0;3.202,6.2017,0;3.7043,5.3371,0;2.1548,5.5159,0;-.8645,-2.007,0;-.4363,2.4929,0;
Duplicates	ChEBI188712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188712.sdf