CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199915_s0 (2542907)

Formula C₂₉H₃₇NO₄

MW 463.62

InChIKey LYLAISSVRNSFCO-SREBMQDQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.32

logP 7.3153

PSA 56.79

MR 135.967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.51727

PM7_Total_Energy_ev -5429.48406

PM7_Electronic_Energy_ev -52916.49215

PM7_Dipole_Debye 1.99311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 465.96

PM7_COSMO_Volue_cubic_ang 572.98

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -4.2915

PM7_Electronigativity_ev 4.2915

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 2.1828816226146737

OPENEYE_Name [(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] ~{N}-(4-methoxyphenyl)carbamate

SMILES c1cc(ccc1NC(=O)Oc2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)Oc1ccc2c(c1)C[C@@H]1[C@@](O2)(C)CC[C@H]2[C@]1(C)CCCC2(C)C

InChI 1/C29H37NO4/c1-27(2)14-6-15-28(3)24(27)13-16-29(4)25(28)18-19-17-22(11-12-23(19)34-29)33-26(31)30-20-7-9-21(32-5)10-8-20/h7-12,17,24-25H,6,13-16,18H2,1-5H3,(H,30,31)/f/h30H

InChI_3D 1S/C29H37NO4/c1-27(2)14-6-15-28(3)24(27)13-16-29(4)25(28)18-19-17-22(11-12-23(19)34-29)33-26(31)30-20-7-9-21(32-5)10-8-20/h7-12,17,24-25H,6,13-16,18H2,1-5H3,(H,30,31)/t24-,25+,28+,29-/m1/s1

AuxInfo 1/1/N:26,27,25,28,29,15,1,2,4,5,6,3,16,18,17,19,7,14,8,9,11,12,10,21,20,13,23,22,24,30,31,34,33,32/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;s8;;;s15;s15;s16;s14;s16;s17s20s21;s18s21;s19s20;s22;s23;s23;s24;;s9s13;d13;s10s24;s12s13;s11s29;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;/rC:-6.9905,2.0035,0;-8.7255,1.9984,0;-5.2449,-2.9996,0;-6.9935,3.0087,0;-8.7285,3.0036,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-4.3742,-1.4914,0;-7.8565,1.5035,0;-4.3785,-2.5002,0;-7.8625,3.5138,0;-6.1156,-1.4914,0;-6.9861,.006,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-7.0009,5.0164,0;-7.8536,.5035,0;-6.1215,.5086,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-7.8654,4.5138,0;-6.5571,1.7542,0;-9.1574,1.7465,0;-5.2444,-3.4996,0;-6.5605,3.2587,0;-9.163,3.251,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.0579,-1.3422,0;1.469,-.7668,0;.8937,-.3558,0;1.045,-2.4958,0;.1024,-2.8297,0;.7407,-3.1341,0;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;-6.7496,4.5841,0;-7.2522,5.4487,0;-6.5686,5.2677,0;-8.2858,.2522,0;

Duplicates CHEMBL5199915_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199915_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199915_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199915_s0.sdf

Formula	C₂₉H₃₇NO₄
MW	463.62
InChIKey	LYLAISSVRNSFCO-SREBMQDQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.32
logP	7.3153
PSA	56.79
MR	135.967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.51727
PM7_Total_Energy_ev	-5429.48406
PM7_Electronic_Energy_ev	-52916.49215
PM7_Dipole_Debye	1.99311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	465.96
PM7_COSMO_Volue_cubic_ang	572.98
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-4.2915
PM7_Electronigativity_ev	4.2915
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	2.1828816226146737
OPENEYE_Name	[(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] ~{N}-(4-methoxyphenyl)carbamate
SMILES	c1cc(ccc1NC(=O)Oc2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)Oc1ccc2c(c1)C[C@@H]1[C@@](O2)(C)CC[C@H]2[C@]1(C)CCCC2(C)C
InChI	1/C29H37NO4/c1-27(2)14-6-15-28(3)24(27)13-16-29(4)25(28)18-19-17-22(11-12-23(19)34-29)33-26(31)30-20-7-9-21(32-5)10-8-20/h7-12,17,24-25H,6,13-16,18H2,1-5H3,(H,30,31)/f/h30H
InChI_3D	1S/C29H37NO4/c1-27(2)14-6-15-28(3)24(27)13-16-29(4)25(28)18-19-17-22(11-12-23(19)34-29)33-26(31)30-20-7-9-21(32-5)10-8-20/h7-12,17,24-25H,6,13-16,18H2,1-5H3,(H,30,31)/t24-,25+,28+,29-/m1/s1
AuxInfo	1/1/N:26,27,25,28,29,15,1,2,4,5,6,3,16,18,17,19,7,14,8,9,11,12,10,21,20,13,23,22,24,30,31,34,33,32/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;s8;;;s15;s15;s16;s14;s16;s17s20s21;s18s21;s19s20;s22;s23;s23;s24;;s9s13;d13;s10s24;s12s13;s11s29;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;/rC:-6.9905,2.0035,0;-8.7255,1.9984,0;-5.2449,-2.9996,0;-6.9935,3.0087,0;-8.7285,3.0036,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-4.3742,-1.4914,0;-7.8565,1.5035,0;-4.3785,-2.5002,0;-7.8625,3.5138,0;-6.1156,-1.4914,0;-6.9861,.006,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-7.0009,5.0164,0;-7.8536,.5035,0;-6.1215,.5086,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-7.8654,4.5138,0;-6.5571,1.7542,0;-9.1574,1.7465,0;-5.2444,-3.4996,0;-6.5605,3.2587,0;-9.163,3.251,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.0579,-1.3422,0;1.469,-.7668,0;.8937,-.3558,0;1.045,-2.4958,0;.1024,-2.8297,0;.7407,-3.1341,0;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;-6.7496,4.5841,0;-7.2522,5.4487,0;-6.5686,5.2677,0;-8.2858,.2522,0;
Duplicates	CHEMBL5199915_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199915_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199915_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199915_s0.sdf