CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194473_s0 (2537084)

Formula C₂₉H₃₀N₂O₄S

MW 502.63

InChIKey VCDOGTOCDYDOLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.71

logP 7.2331

PSA 92.88

MR 144.154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.44192

PM7_Total_Energy_ev -5696.33928

PM7_Electronic_Energy_ev -54597.84117

PM7_Dipole_Debye 9.76187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 474.85

PM7_COSMO_Volue_cubic_ang 606.62

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 3.068809994794378

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

SMILES c1cc(ccc1C(=O)C2CC2)C3C4CCOC4c5cc(ccc5N3)S(=O)(=O)Nc6ccc(c(c6)C)C

Canonical_SMILES O=C(c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCO2)S(=O)(=O)Nc1ccc(c(c1)C)C)C1CC1

InChI 1/C29H30N2O4S/c1-17-3-10-22(15-18(17)2)31-36(33,34)23-11-12-26-25(16-23)29-24(13-14-35-29)27(30-26)19-4-6-20(7-5-19)28(32)21-8-9-21/h3-7,10-12,15-16,21,24,27,29-31H,8-9,13-14H2,1-2H3

InChI_3D 1S/C29H30N2O4S/c1-17-3-10-22(15-18(17)2)31-36(33,34)23-11-12-26-25(16-23)29-24(13-14-35-29)27(30-26)19-4-6-20(7-5-19)28(32)21-8-9-21/h3-7,10-12,15-16,21,24,27,29-31H,8-9,13-14H2,1-2H3/t24-,27-,29-/m1/s1

AuxInfo 1/0/N:28,29,5,3,4,1,2,20,21,7,8,6,22,23,10,9,14,15,12,11,26,17,18,27,13,16,24,19,25,30,31,32,33,34,35,36/E:(4,5)(6,7)(8,9)(33,34)/CRV:36.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s9;s5;s10d14;s6d13;s7d10;s8d9;s11;;s20;;s22;s12;s13;s19s20s21;s22s24s25;s14;s15;s16s24;s17;d19;;;s23s25;s18s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s31;/rC:3.7746,-3.3607,0;5.4052,-2.7678,0;3.4311,-2.416,0;5.0616,-1.8231,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;.8679,1.5134,0;-2.609,4.2558,0;4.7599,-3.5318,0;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;5.1017,-4.4716,0;6.0869,-5.6474,0;6.9532,-5.148,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;6.0864,-4.6455,0;3.4726,1.0054,0;-1.7487,6.761,0;-3.4786,5.7597,0;2.6038,-.4989,0;-1.7349,2.0006,0;4.4587,-5.2374,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-.8675,1.5031,0;3.4537,-3.7441,0;5.8974,-2.8555,0;2.9385,-2.3305,0;5.3843,-1.4411,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;.8679,2.0134,0;-3.042,4.0058,0;6.2577,-6.1173,0;5.5945,-5.7343,0;7.2751,-4.7654,0;7.2742,-5.5313,0;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;6.2579,-4.1758,0;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 CHEMBL5194473_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194473_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194473_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194473_s0.sdf

Formula	C₂₉H₃₀N₂O₄S
MW	502.63
InChIKey	VCDOGTOCDYDOLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.71
logP	7.2331
PSA	92.88
MR	144.154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.44192
PM7_Total_Energy_ev	-5696.33928
PM7_Electronic_Energy_ev	-54597.84117
PM7_Dipole_Debye	9.76187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	474.85
PM7_COSMO_Volue_cubic_ang	606.62
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	3.068809994794378
OPENEYE_Name	(3~{a}~{R},4~{S},9~{b}~{R})-4-[4-(cyclopropanecarbonyl)phenyl]-~{N}-(3,4-dimethylphenyl)-2,3,3~{a},4,5,9~{b}-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILES	c1cc(ccc1C(=O)C2CC2)C3C4CCOC4c5cc(ccc5N3)S(=O)(=O)Nc6ccc(c(c6)C)C
Canonical_SMILES	O=C(c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2[C@@H]1CCO2)S(=O)(=O)Nc1ccc(c(c1)C)C)C1CC1
InChI	1/C29H30N2O4S/c1-17-3-10-22(15-18(17)2)31-36(33,34)23-11-12-26-25(16-23)29-24(13-14-35-29)27(30-26)19-4-6-20(7-5-19)28(32)21-8-9-21/h3-7,10-12,15-16,21,24,27,29-31H,8-9,13-14H2,1-2H3
InChI_3D	1S/C29H30N2O4S/c1-17-3-10-22(15-18(17)2)31-36(33,34)23-11-12-26-25(16-23)29-24(13-14-35-29)27(30-26)19-4-6-20(7-5-19)28(32)21-8-9-21/h3-7,10-12,15-16,21,24,27,29-31H,8-9,13-14H2,1-2H3/t24-,27-,29-/m1/s1
AuxInfo	1/0/N:28,29,5,3,4,1,2,20,21,7,8,6,22,23,10,9,14,15,12,11,26,17,18,27,13,16,24,19,25,30,31,32,33,34,35,36/E:(4,5)(6,7)(8,9)(33,34)/CRV:36.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s9;s5;s10d14;s6d13;s7d10;s8d9;s11;;s20;;s22;s12;s13;s19s20s21;s22s24s25;s14;s15;s16s24;s17;d19;;;s23s25;s18s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s31;/rC:3.7746,-3.3607,0;5.4052,-2.7678,0;3.4311,-2.416,0;5.0616,-1.8231,0;-.8769,5.266,0;.8679,-.4978,0;-.874,4.2608,0;;.8679,1.5134,0;-2.609,4.2558,0;4.7599,-3.5318,0;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;5.1017,-4.4716,0;6.0869,-5.6474,0;6.9532,-5.148,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;6.0864,-4.6455,0;3.4726,1.0054,0;-1.7487,6.761,0;-3.4786,5.7597,0;2.6038,-.4989,0;-1.7349,2.0006,0;4.4587,-5.2374,0;-1.365,.6356,0;-.37,2.3706,0;2.814,2.4976,0;-.8675,1.5031,0;3.4537,-3.7441,0;5.8974,-2.8555,0;2.9385,-2.3305,0;5.3843,-1.4411,0;-.445,5.5179,0;.8677,-.9978,0;-.4395,4.0133,0;-.4327,-.2506,0;.8679,2.0134,0;-3.042,4.0058,0;6.2577,-6.1173,0;5.5945,-5.7343,0;7.2751,-4.7654,0;7.2742,-5.5313,0;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;6.2579,-4.1758,0;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	CHEMBL5194473_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194473_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194473_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194473_s0.sdf