CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109119_s0_t1 (9772)

Formula C₃₀H₄₈NO₃

MW 470.71

InChIKey ZGSXADQZJWCKDQ-MVRDHCJXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 83

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 9.09

logP 7.9435

PSA 66.73

MR 140.964

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.40687

PM7_Total_Energy_ev -5406.2064

PM7_Electronic_Energy_ev -61136.7826

PM7_Dipole_Debye 19.93661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.505

PM7_LUMO_Energy_ev 0.956

PM7_COSMO_Area_square_ang 445.73

PM7_COSMO_Volue_cubic_ang 618.34

PM7_Electron_Affinity_ev -0.956

PM7_Ionization_Energy_ev 4.505

PM7_Energy_Gap_ev 5.461

PM7_Global_Hardness_ev 2.7305

PM7_Global_Softness_ev 0.3662332906061161

PM7_Chemical_Potential_ev -1.7745

PM7_Electronigativity_ev 1.7745

PM7_Back_Donation_Energy_ev -0.682625

PM7_Electrophilicity_ev 0.5766068943416957

OPENEYE_Name (1~{S},3~{a}~{R},5~{a}~{S},5~{b}~{S},7~{a}~{S},9~{S},11~{a}~{S},11~{b}~{S},13~{a}~{S},13~{b}~{R})-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-nitroso-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylate

SMILES C1(CCC2(C(C1(C)C)CCC3(C2CCC4C3(CCC5(C4C(CC5)C(C)C)C(=O)[O-])C)C)C)N=O

Canonical_SMILES O=N[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@]1([C@@H]2[C@@H](CC1)C(C)C)C(=O)O)C)C

InChI 1/C30H49NO3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h18-24H,8-17H2,1-7H3,(H,32,33)/p-1/fC30H48NO3/q-1

InChI_3D 1S/C30H49NO3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h18-24H,8-17H2,1-7H3,(H,32,33)/t19-,20-,21+,22-,23-,24+,27+,28-,29-,30+/m0/s1

AuxInfo 1/1/N:28,29,23,24,25,26,27,5,6,8,7,3,4,11,9,12,10,30,17,13,14,15,1,16,2,18,20,21,22,19,31,32,33,34/E:(1,2)(3,4)(32,33)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;s8;;s7;s10;s5;s7;s6;s13;s8s16;s1s14;s2s9s10s16;s4s14s15;s12s13;s11s15s21;s18;s18;s20;s21;s22;;;s17s28s29;s1;d2;s2;d31;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;/rC:;5.7404,-5.3791,0;-.5,-.866,0;0,-1.7321,0;1.5,-4.3301,0;1,-3.4641,0;2.5,-.866,0;3.5,-6.735,0;4.309,-6.1472,0;4.5,-4.3301,0;3,-1.7321,0;4,-3.4641,0;2.5,-4.3301,0;1.5,-.866,0;1.5,-2.5981,0;3,-5.1962,0;2.691,-6.1472,0;1,0,0;4,-5.1962,0;1,-1.7321,0;3,-3.4641,0;2.5,-2.5981,0;.6961,1.7234,0;2.6445,.5985,0;.5,-.866,0;3.5,-4.3301,0;2,-1.7321,0;.95,-7.1628,0;1.316,-8.5288,0;1.816,-7.6628,0;-1.6445,.5985,0;6.1471,-6.2926,0;6.3282,-4.5701,0;-1.8181,1.5833,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;.0868,-2.2245,0;-.4698,-1.9031,0;1.5868,-4.8225,0;1.0302,-4.5011,0;.617,-3.7855,0;.617,-3.1427,0;2.4132,-.3736,0;2.9698,-.695,0;3.8346,-7.1066,0;3.1654,-7.1066,0;4.7658,-5.9438,0;4.559,-6.5802,0;4.883,-4.0087,0;4.883,-4.6515,0;3.383,-1.4107,0;3.383,-2.0534,0;3.9132,-2.9717,0;4.4698,-3.2931,0;2.25,-3.8971,0;1.25,-1.299,0;1.75,-3.0311,0;2.5027,-5.2484,0;2.2342,-5.9438,0;.2037,1.6366,0;1.1885,1.8102,0;.6093,2.2158,0;2.8155,.1287,0;2.4735,1.0684,0;3.1143,.7695,0;.933,-.616,0;.25,-.433,0;.067,-1.116,0;3.933,-4.0801,0;3.067,-4.5801,0;3.75,-4.7631,0;1.567,-1.9821,0;2.433,-1.4821,0;1.75,-1.299,0;.7,-7.5958,0;1.2,-6.7297,0;.5169,-6.9128,0;1.749,-8.7788,0;.883,-8.2788,0;1.066,-8.9618,0;2.249,-7.9128,0;

Duplicates CHEMBL109119_s0_t1;CHEMBL296418_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t1.sdf

Formula	C₃₀H₄₈NO₃
MW	470.71
InChIKey	ZGSXADQZJWCKDQ-MVRDHCJXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	83
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	9.09
logP	7.9435
PSA	66.73
MR	140.964
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.40687
PM7_Total_Energy_ev	-5406.2064
PM7_Electronic_Energy_ev	-61136.7826
PM7_Dipole_Debye	19.93661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.505
PM7_LUMO_Energy_ev	0.956
PM7_COSMO_Area_square_ang	445.73
PM7_COSMO_Volue_cubic_ang	618.34
PM7_Electron_Affinity_ev	-0.956
PM7_Ionization_Energy_ev	4.505
PM7_Energy_Gap_ev	5.461
PM7_Global_Hardness_ev	2.7305
PM7_Global_Softness_ev	0.3662332906061161
PM7_Chemical_Potential_ev	-1.7745
PM7_Electronigativity_ev	1.7745
PM7_Back_Donation_Energy_ev	-0.682625
PM7_Electrophilicity_ev	0.5766068943416957
OPENEYE_Name	(1~{S},3~{a}~{R},5~{a}~{S},5~{b}~{S},7~{a}~{S},9~{S},11~{a}~{S},11~{b}~{S},13~{a}~{S},13~{b}~{R})-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-nitroso-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylate
SMILES	C1(CCC2(C(C1(C)C)CCC3(C2CCC4C3(CCC5(C4C(CC5)C(C)C)C(=O)[O-])C)C)C)N=O
Canonical_SMILES	O=N[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@]1([C@@H]2[C@@H](CC1)C(C)C)C(=O)O)C)C
InChI	1/C30H49NO3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h18-24H,8-17H2,1-7H3,(H,32,33)/p-1/fC30H48NO3/q-1
InChI_3D	1S/C30H49NO3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h18-24H,8-17H2,1-7H3,(H,32,33)/t19-,20-,21+,22-,23-,24+,27+,28-,29-,30+/m0/s1
AuxInfo	1/1/N:28,29,23,24,25,26,27,5,6,8,7,3,4,11,9,12,10,30,17,13,14,15,1,16,2,18,20,21,22,19,31,32,33,34/E:(1,2)(3,4)(32,33)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;;s8;;s7;s10;s5;s7;s6;s13;s8s16;s1s14;s2s9s10s16;s4s14s15;s12s13;s11s15s21;s18;s18;s20;s21;s22;;;s17s28s29;s1;d2;s2;d31;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;/rC:;5.7404,-5.3791,0;-.5,-.866,0;0,-1.7321,0;1.5,-4.3301,0;1,-3.4641,0;2.5,-.866,0;3.5,-6.735,0;4.309,-6.1472,0;4.5,-4.3301,0;3,-1.7321,0;4,-3.4641,0;2.5,-4.3301,0;1.5,-.866,0;1.5,-2.5981,0;3,-5.1962,0;2.691,-6.1472,0;1,0,0;4,-5.1962,0;1,-1.7321,0;3,-3.4641,0;2.5,-2.5981,0;.6961,1.7234,0;2.6445,.5985,0;.5,-.866,0;3.5,-4.3301,0;2,-1.7321,0;.95,-7.1628,0;1.316,-8.5288,0;1.816,-7.6628,0;-1.6445,.5985,0;6.1471,-6.2926,0;6.3282,-4.5701,0;-1.8181,1.5833,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;.0868,-2.2245,0;-.4698,-1.9031,0;1.5868,-4.8225,0;1.0302,-4.5011,0;.617,-3.7855,0;.617,-3.1427,0;2.4132,-.3736,0;2.9698,-.695,0;3.8346,-7.1066,0;3.1654,-7.1066,0;4.7658,-5.9438,0;4.559,-6.5802,0;4.883,-4.0087,0;4.883,-4.6515,0;3.383,-1.4107,0;3.383,-2.0534,0;3.9132,-2.9717,0;4.4698,-3.2931,0;2.25,-3.8971,0;1.25,-1.299,0;1.75,-3.0311,0;2.5027,-5.2484,0;2.2342,-5.9438,0;.2037,1.6366,0;1.1885,1.8102,0;.6093,2.2158,0;2.8155,.1287,0;2.4735,1.0684,0;3.1143,.7695,0;.933,-.616,0;.25,-.433,0;.067,-1.116,0;3.933,-4.0801,0;3.067,-4.5801,0;3.75,-4.7631,0;1.567,-1.9821,0;2.433,-1.4821,0;1.75,-1.299,0;.7,-7.5958,0;1.2,-6.7297,0;.5169,-6.9128,0;1.749,-8.7788,0;.883,-8.2788,0;1.066,-8.9618,0;2.249,-7.9128,0;
Duplicates	CHEMBL109119_s0_t1;CHEMBL296418_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109119_s0_t1.sdf