CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186256 (100800)

Formula C₂₃H₃₄N₂O₄S

MW 434.59

InChIKey CEPGVMDMVJGHFQ-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 6.2513

PSA 95.09

MR 123.893

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.73351

PM7_Total_Energy_ev -5015.01374

PM7_Electronic_Energy_ev -41044.41639

PM7_Dipole_Debye 9.38252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 482.93

PM7_COSMO_Volue_cubic_ang 549.92

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -4.8545

PM7_Electronigativity_ev 4.8545

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 3.1535086645256256

OPENEYE_Name 11-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]undecanoic acid

SMILES c1cc2c(cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O)c(c1)N(C)C

Canonical_SMILES OC(=O)CCCCCCCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C

InChI 1/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:12,13,18,19,17,20,16,21,15,22,1,2,4,3,5,6,14,23,7,8,9,10,11,24,25,26,29,27,28,30/E:(1,2)(26,27)(28,29)/F:12,13,18,19,17,20,16,21,15,22,1,2,4,3,5,6,14,23,7,8,9,10,11,24,25,29,26,27,28,30/E:(1,2)(28,29)/CRV:30.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s9s12s13;d11;;;s11;s10s24d27d28;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;12.1054,9.7878,0;1.7334,-1.9981,0;.0014,-1.9975,0;11.2407,9.2855,0;10.376,8.7832,0;9.5113,8.2809,0;8.6467,7.7786,0;7.782,7.2763,0;6.9173,6.7739,0;6.0526,6.2716,0;5.1879,5.7693,0;4.3232,5.267,0;3.4585,4.7647,0;2.5939,4.2624,0;.8676,-1.4978,0;12.9728,9.2901,0;1.5965,3.2597,0;3.5965,3.2651,0;12.1027,10.7878,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;11.4919,8.8532,0;10.9896,9.7179,0;10.6272,8.3509,0;10.1249,9.2155,0;9.7625,7.8485,0;9.2602,8.7132,0;8.8978,7.3462,0;8.3955,8.2109,0;8.0331,6.8439,0;7.5308,7.7086,0;7.1684,6.3416,0;6.6661,7.2063,0;6.3038,5.8393,0;5.8014,6.704,0;5.4391,5.337,0;4.9368,6.2017,0;4.5744,4.8347,0;4.0721,5.6994,0;3.7097,4.3324,0;3.2074,5.197,0;2.1602,4.5112,0;12.5351,11.039,0;

Duplicates ChEBI186256

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186256.sdf

Formula	C₂₃H₃₄N₂O₄S
MW	434.59
InChIKey	CEPGVMDMVJGHFQ-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	6.2513
PSA	95.09
MR	123.893
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.73351
PM7_Total_Energy_ev	-5015.01374
PM7_Electronic_Energy_ev	-41044.41639
PM7_Dipole_Debye	9.38252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	482.93
PM7_COSMO_Volue_cubic_ang	549.92
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-4.8545
PM7_Electronigativity_ev	4.8545
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	3.1535086645256256
OPENEYE_Name	11-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]undecanoic acid
SMILES	c1cc2c(cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O)c(c1)N(C)C
Canonical_SMILES	OC(=O)CCCCCCCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI	1/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:12,13,18,19,17,20,16,21,15,22,1,2,4,3,5,6,14,23,7,8,9,10,11,24,25,26,29,27,28,30/E:(1,2)(26,27)(28,29)/F:12,13,18,19,17,20,16,21,15,22,1,2,4,3,5,6,14,23,7,8,9,10,11,24,25,29,26,27,28,30/E:(1,2)(28,29)/CRV:30.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s9s12s13;d11;;;s11;s10s24d27d28;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;12.1054,9.7878,0;1.7334,-1.9981,0;.0014,-1.9975,0;11.2407,9.2855,0;10.376,8.7832,0;9.5113,8.2809,0;8.6467,7.7786,0;7.782,7.2763,0;6.9173,6.7739,0;6.0526,6.2716,0;5.1879,5.7693,0;4.3232,5.267,0;3.4585,4.7647,0;2.5939,4.2624,0;.8676,-1.4978,0;12.9728,9.2901,0;1.5965,3.2597,0;3.5965,3.2651,0;12.1027,10.7878,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;11.4919,8.8532,0;10.9896,9.7179,0;10.6272,8.3509,0;10.1249,9.2155,0;9.7625,7.8485,0;9.2602,8.7132,0;8.8978,7.3462,0;8.3955,8.2109,0;8.0331,6.8439,0;7.5308,7.7086,0;7.1684,6.3416,0;6.6661,7.2063,0;6.3038,5.8393,0;5.8014,6.704,0;5.4391,5.337,0;4.9368,6.2017,0;4.5744,4.8347,0;4.0721,5.6994,0;3.7097,4.3324,0;3.2074,5.197,0;2.1602,4.5112,0;12.5351,11.039,0;
Duplicates	ChEBI186256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186256.sdf