CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188218_s0 (2530175)

Formula C₂₉H₂₈N₂O₃S

MW 484.61

InChIKey QCSXRJZUZSXRQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 7.7936

PSA 75.81

MR 143.965

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.63073

PM7_Total_Energy_ev -5374.34292

PM7_Electronic_Energy_ev -52702.90627

PM7_Dipole_Debye 10.35073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 444.94

PM7_COSMO_Volue_cubic_ang 584.2

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 3.1889858426814435

OPENEYE_Name (3~{a}~{R},4~{S},9~{b}~{S})-~{N}-(3,4-dimethylphenyl)-4-(1-naphthyl)-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

SMILES c1ccc2c(c1)cccc2C3C4CCOC4c5cc(ccc5N3)S(=O)(=O)Nc6ccc(c(c6)C)C

Canonical_SMILES Cc1cc(ccc1C)NS(=O)(=O)c1ccc2c(c1)[C@H]1OCC[C@@H]1[C@H](N2)c1cccc2c1cccc2

InChI 1/C29H28N2O3S/c1-18-10-11-21(16-19(18)2)31-35(32,33)22-12-13-27-26(17-22)29-25(14-15-34-29)28(30-27)24-9-5-7-20-6-3-4-8-23(20)24/h3-13,16-17,25,28-31H,14-15H2,1-2H3

InChI_3D 1S/C29H28N2O3S/c1-18-10-11-21(16-19(18)2)31-35(32,33)22-12-13-27-26(17-22)29-25(14-15-34-29)28(30-27)24-9-5-7-20-6-3-4-8-23(20)24/h3-13,16-17,25,28-31H,14-15H2,1-2H3/t25-,28-,29+/m1/s1

AuxInfo 1/0/N:28,29,1,2,3,4,6,5,7,8,10,11,9,23,24,13,12,18,19,14,21,22,15,16,27,17,20,25,26,30,31,32,33,34,35/E:(32,33)/CRV:35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;d9;;;d4s6;d5s14;d7s15;s12;s8;s13d18;s9d17;s10d13;s11d12;;s23;s16;s17;s23s25s26;s18;s19;s20s25;s21;;;s24s26;s22s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s31;/rC:7.0357,-2.1669,0;6.6895,-1.2227,0;3.7726,-3.3611,0;6.3922,-2.9331,0;5.6998,-1.0447,0;4.7628,-3.5317,0;3.4276,-2.4164,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;.8679,1.5134,0;-2.609,4.2558,0;5.4048,-2.7649,0;5.0598,-1.8202,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;-2.6119,5.261,0;1.7371,0,0;-1.74,3.7506,0;0,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.7487,6.761,0;-3.4786,5.7597,0;2.6038,-.4989,0;-1.7349,2.0006,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-.8675,1.5031,0;7.5282,-2.2533,0;7.0111,-.8398,0;3.4521,-3.7449,0;6.5645,-3.4024,0;5.5277,-.5753,0;4.935,-4.0011,0;2.935,-2.3306,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;.8679,2.0134,0;-3.042,4.0058,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;2.1963,1.8057,0;3.0394,.7556,0;-2.2487,6.7595,0;-1.2487,6.7624,0;-1.7502,7.261,0;-3.728,5.3263,0;-3.2292,6.1931,0;-3.912,6.0091,0;2.6037,-.9989,0;-2.1672,1.7493,0;

Duplicates CHEMBL5188218_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188218_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188218_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188218_s0.sdf

Formula	C₂₉H₂₈N₂O₃S
MW	484.61
InChIKey	QCSXRJZUZSXRQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	7.7936
PSA	75.81
MR	143.965
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.63073
PM7_Total_Energy_ev	-5374.34292
PM7_Electronic_Energy_ev	-52702.90627
PM7_Dipole_Debye	10.35073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	444.94
PM7_COSMO_Volue_cubic_ang	584.2
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	3.1889858426814435
OPENEYE_Name	(3~{a}~{R},4~{S},9~{b}~{S})-~{N}-(3,4-dimethylphenyl)-4-(1-naphthyl)-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILES	c1ccc2c(c1)cccc2C3C4CCOC4c5cc(ccc5N3)S(=O)(=O)Nc6ccc(c(c6)C)C
Canonical_SMILES	Cc1cc(ccc1C)NS(=O)(=O)c1ccc2c(c1)[C@H]1OCC[C@@H]1[C@H](N2)c1cccc2c1cccc2
InChI	1/C29H28N2O3S/c1-18-10-11-21(16-19(18)2)31-35(32,33)22-12-13-27-26(17-22)29-25(14-15-34-29)28(30-27)24-9-5-7-20-6-3-4-8-23(20)24/h3-13,16-17,25,28-31H,14-15H2,1-2H3
InChI_3D	1S/C29H28N2O3S/c1-18-10-11-21(16-19(18)2)31-35(32,33)22-12-13-27-26(17-22)29-25(14-15-34-29)28(30-27)24-9-5-7-20-6-3-4-8-23(20)24/h3-13,16-17,25,28-31H,14-15H2,1-2H3/t25-,28-,29+/m1/s1
AuxInfo	1/0/N:28,29,1,2,3,4,6,5,7,8,10,11,9,23,24,13,12,18,19,14,21,22,15,16,27,17,20,25,26,30,31,32,33,34,35/E:(32,33)/CRV:35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;d9;;;d4s6;d5s14;d7s15;s12;s8;s13d18;s9d17;s10d13;s11d12;;s23;s16;s17;s23s25s26;s18;s19;s20s25;s21;;;s24s26;s22s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s31;/rC:7.0357,-2.1669,0;6.6895,-1.2227,0;3.7726,-3.3611,0;6.3922,-2.9331,0;5.6998,-1.0447,0;4.7628,-3.5317,0;3.4276,-2.4164,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;.8679,1.5134,0;-2.609,4.2558,0;5.4048,-2.7649,0;5.0598,-1.8202,0;4.0729,-1.6424,0;1.7358,1.0056,0;-1.7458,5.761,0;-2.6119,5.261,0;1.7371,0,0;-1.74,3.7506,0;0,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.7487,6.761,0;-3.4786,5.7597,0;2.6038,-.4989,0;-1.7349,2.0006,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-.8675,1.5031,0;7.5282,-2.2533,0;7.0111,-.8398,0;3.4521,-3.7449,0;6.5645,-3.4024,0;5.5277,-.5753,0;4.935,-4.0011,0;2.935,-2.3306,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;.8679,2.0134,0;-3.042,4.0058,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;2.1963,1.8057,0;3.0394,.7556,0;-2.2487,6.7595,0;-1.2487,6.7624,0;-1.7502,7.261,0;-3.728,5.3263,0;-3.2292,6.1931,0;-3.912,6.0091,0;2.6037,-.9989,0;-2.1672,1.7493,0;
Duplicates	CHEMBL5188218_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188218_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188218_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188218_s0.sdf