CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189084_s0 (2531117)

Formula C₃₀H₃₅NO

MW 425.61

InChIKey HEJDIWPAAPDMLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.24

logP 7.838

PSA 22.12

MR 134.304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.31088

PM7_Total_Energy_ev -4639.17783

PM7_Electronic_Energy_ev -46468.46649

PM7_Dipole_Debye 4.63594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 429.83

PM7_COSMO_Volue_cubic_ang 538.29

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.0227841057868554

OPENEYE_Name 3-[(4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-yl]quinoline

SMILES c1ccc2c(c1)cc(cn2)c3ccc4c(c3)CC5C6(CCCC(C6CCC5(O4)C)(C)C)C

Canonical_SMILES C[C@]12CC[C@H]3[C@]([C@@H]2Cc2c(O1)ccc(c2)c1cnc2c(c1)cccc2)(C)CCCC3(C)C

InChI 1/C30H35NO/c1-28(2)13-7-14-29(3)26(28)12-15-30(4)27(29)18-22-16-20(10-11-25(22)32-30)23-17-21-8-5-6-9-24(21)31-19-23/h5-6,8-11,16-17,19,26-27H,7,12-15,18H2,1-4H3

InChI_3D 1S/C30H35NO/c1-28(2)13-7-14-29(3)26(28)12-15-30(4)27(29)18-22-16-20(10-11-25(22)32-30)23-17-21-8-5-6-9-24(21)31-19-23/h5-6,8-11,16-17,19,26-27H,7,12-15,18H2,1-4H3/t26-,27+,29+,30-/m1/s1

AuxInfo 1/0/N:28,29,27,30,1,2,17,3,5,4,6,18,20,19,21,8,7,16,9,11,10,13,12,14,15,23,22,25,24,26,31,32/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3s7;s4d8;d7s9s11;s8;d5s10;s6d13;s13;;;s17;s17;s18;s16;s18;s19s22s23;s20s23;s21s22;s24;s25;s25;s26;d9s14;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;0,1.0089,0;.8707,-.4993,0;4.3351,-1.5209,0;.8707,1.5185,0;5.2014,-2.0278,0;2.6039,-.5053,0;5.2187,-.01,0;3.4848,1.0014,0;1.7371,0,0;4.3437,-.5122,0;3.4805,-.0073,0;6.085,-.5271,0;1.7414,1.0089,0;6.0721,-1.5358,0;6.9604,-.031,0;9.6023,1.4478,0;9.554,-1.5787,0;8.7133,.9561,0;10.4719,.9268,0;8.6751,-2.0676,0;7.8283,-.5494,0;9.5712,-.5762,0;8.7017,-.0549,0;10.4526,-.0863,0;7.815,-1.5557,0;8.6893,-1.0548,0;12.1812,.1863,0;10.7784,-1.0318,0;7.7919,-3.3055,0;2.6125,1.5125,0;6.9345,-2.0486,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9003,-1.7678,0;.8707,2.0185,0;5.1977,-2.5277,0;2.6011,-1.0053,0;5.223,.4899,0;3.9191,1.2491,0;6.643,.3553,0;7.2866,.348,0;9.2877,1.8365,0;9.9302,1.8253,0;10.0477,-1.5001,0;9.7172,-2.0513,0;8.2197,.8761,0;8.5498,1.4287,0;10.6509,1.3936,0;10.9626,.831,0;8.9907,-2.4554,0;8.3484,-2.446,0;7.3918,-.7933,0;9.5794,-.0762,0;9.1892,-1.061,0;8.1893,-1.0486,0;8.6831,-1.5548,0;12.1033,.6802,0;12.2591,-.3076,0;12.6751,.2642,0;11.2511,-.8689,0;10.3057,-1.1947,0;10.9413,-1.5045,0;8.2918,-3.3121,0;7.2919,-3.2989,0;7.7853,-3.8055,0;

Duplicates CHEMBL5189084_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189084_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189084_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189084_s0.sdf

Formula	C₃₀H₃₅NO
MW	425.61
InChIKey	HEJDIWPAAPDMLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.24
logP	7.838
PSA	22.12
MR	134.304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.31088
PM7_Total_Energy_ev	-4639.17783
PM7_Electronic_Energy_ev	-46468.46649
PM7_Dipole_Debye	4.63594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	429.83
PM7_COSMO_Volue_cubic_ang	538.29
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.0227841057868554
OPENEYE_Name	3-[(4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-yl]quinoline
SMILES	c1ccc2c(c1)cc(cn2)c3ccc4c(c3)CC5C6(CCCC(C6CCC5(O4)C)(C)C)C
Canonical_SMILES	C[C@]12CC[C@H]3[C@]([C@@H]2Cc2c(O1)ccc(c2)c1cnc2c(c1)cccc2)(C)CCCC3(C)C
InChI	1/C30H35NO/c1-28(2)13-7-14-29(3)26(28)12-15-30(4)27(29)18-22-16-20(10-11-25(22)32-30)23-17-21-8-5-6-9-24(21)31-19-23/h5-6,8-11,16-17,19,26-27H,7,12-15,18H2,1-4H3
InChI_3D	1S/C30H35NO/c1-28(2)13-7-14-29(3)26(28)12-15-30(4)27(29)18-22-16-20(10-11-25(22)32-30)23-17-21-8-5-6-9-24(21)31-19-23/h5-6,8-11,16-17,19,26-27H,7,12-15,18H2,1-4H3/t26-,27+,29+,30-/m1/s1
AuxInfo	1/0/N:28,29,27,30,1,2,17,3,5,4,6,18,20,19,21,8,7,16,9,11,10,13,12,14,15,23,22,25,24,26,31,32/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3s7;s4d8;d7s9s11;s8;d5s10;s6d13;s13;;;s17;s17;s18;s16;s18;s19s22s23;s20s23;s21s22;s24;s25;s25;s26;d9s14;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;0,1.0089,0;.8707,-.4993,0;4.3351,-1.5209,0;.8707,1.5185,0;5.2014,-2.0278,0;2.6039,-.5053,0;5.2187,-.01,0;3.4848,1.0014,0;1.7371,0,0;4.3437,-.5122,0;3.4805,-.0073,0;6.085,-.5271,0;1.7414,1.0089,0;6.0721,-1.5358,0;6.9604,-.031,0;9.6023,1.4478,0;9.554,-1.5787,0;8.7133,.9561,0;10.4719,.9268,0;8.6751,-2.0676,0;7.8283,-.5494,0;9.5712,-.5762,0;8.7017,-.0549,0;10.4526,-.0863,0;7.815,-1.5557,0;8.6893,-1.0548,0;12.1812,.1863,0;10.7784,-1.0318,0;7.7919,-3.3055,0;2.6125,1.5125,0;6.9345,-2.0486,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9003,-1.7678,0;.8707,2.0185,0;5.1977,-2.5277,0;2.6011,-1.0053,0;5.223,.4899,0;3.9191,1.2491,0;6.643,.3553,0;7.2866,.348,0;9.2877,1.8365,0;9.9302,1.8253,0;10.0477,-1.5001,0;9.7172,-2.0513,0;8.2197,.8761,0;8.5498,1.4287,0;10.6509,1.3936,0;10.9626,.831,0;8.9907,-2.4554,0;8.3484,-2.446,0;7.3918,-.7933,0;9.5794,-.0762,0;9.1892,-1.061,0;8.1893,-1.0486,0;8.6831,-1.5548,0;12.1033,.6802,0;12.2591,-.3076,0;12.6751,.2642,0;11.2511,-.8689,0;10.3057,-1.1947,0;10.9413,-1.5045,0;8.2918,-3.3121,0;7.2919,-3.2989,0;7.7853,-3.8055,0;
Duplicates	CHEMBL5189084_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189084_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189084_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189084_s0.sdf