CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185215_p0 (2526978)

Formula C₃₅H₅₆N₂O₄

MW 568.84

InChIKey BWTACGWTTZICOC-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.75

logP 7.4057

PSA 78.87

MR 172.875

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.62351

PM7_Total_Energy_ev -6610.16381

PM7_Electronic_Energy_ev -80401.27061

PM7_Dipole_Debye 3.11497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev 1.006

PM7_COSMO_Area_square_ang 530.8

PM7_COSMO_Volue_cubic_ang 737.24

PM7_Electron_Affinity_ev -1.006

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 10.033

PM7_Global_Hardness_ev 5.0165

PM7_Global_Softness_ev 0.1993421708362404

PM7_Chemical_Potential_ev -4.0105

PM7_Electronigativity_ev 4.0105

PM7_Back_Donation_Energy_ev -1.254125

PM7_Electrophilicity_ev 1.6031207266022127

OPENEYE_Name (1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-(piperazine-1-carbonyloxy)-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}-carboxylic acid

SMILES C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)N6CCNCC6)C)C(=O)O)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)N1CCNCC1)C(=O)O

InChI 1/C35H56N2O4/c1-22(2)23-10-15-35(29(38)39)17-16-33(6)24(28(23)35)8-9-26-32(5)13-12-27(41-30(40)37-20-18-36-19-21-37)31(3,4)25(32)11-14-34(26,33)7/h23-28,36H,1,8-21H2,2-7H3,(H,38,39)/f/h38H

InChI_3D 1S/C35H56N2O4/c1-22(2)23-10-15-35(29(38)39)17-16-33(6)24(28(23)35)8-9-26-32(5)13-12-27(41-30(40)37-20-18-36-19-21-37)31(3,4)25(32)11-14-34(26,33)7/h23-28,36H,1,8-21H2,2-7H3,(H,38,39)/t23-,24+,25-,26+,27-,28+,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:1,30,34,35,32,31,33,6,7,5,8,9,13,12,10,14,11,15,16,17,18,2,19,20,22,21,24,23,3,4,29,27,26,28,25,36,37,38,40,39,41/E:(3,4)(18,19)(20,21)(38,39)/F:1,30,34,35,32,31,33,6,7,5,8,9,13,12,10,14,11,15,16,17,18,2,19,20,22,21,24,23,3,4,29,27,26,28,25,36,37,40,38,39,41/E:(3,4)(18,19)(20,21)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;s5;;s8;s9;s11;;;s15;s16;s2s5;s6;s7;s8;s19s20;s9;s3s10s11s23;s14s20;s13s21s22;s12s21s26;s22s24;s2;s26;s27;s28;s29;s29;s15s16;s4s17s18;d3;d4;s3;s4s24;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s40;/rC:-5.4889,9.8559,0;-4.8461,9.0899,0;-1.3579,11.9966,0;.8674,2.5126,0;-3.3983,10.355,0;-1.8225,7.6531,0;-1.1797,6.8871,0;1.7747,7.408,0;.7486,4.589,0;-2.5693,10.9142,0;-.7965,10.4722,0;1.1319,8.1741,0;.1058,5.355,0;-.1537,9.7062,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.1227,9.3938,0;-1.4805,8.5928,0;-.1949,7.0607,0;1.4327,6.4683,0;-2.1233,9.3589,0;1.7334,4.7626,0;-1.7813,10.2986,0;-.4957,8.7665,0;.4479,6.2947,0;.1471,8.0004,0;2.0754,5.7023,0;-5.1881,8.1502,0;-.8377,7.8268,0;1.0906,5.5286,0;.7899,7.2344,0;3.591,4.8273,0;3.2003,7.0429,0;.8674,-.4976,0;.8674,1.5126,0;-2.0773,12.6912,0;.0014,3.0126,0;-.3967,12.2722,0;1.7334,3.0126,0;-5.9813,9.7691,0;-5.3179,10.3258,0;-3.6331,10.7965,0;-3.8619,10.1677,0;-2.2555,7.9031,0;-2.1439,7.2701,0;-1.6128,6.6371,0;-1.0087,6.4172,0;2.2077,7.158,0;2.0961,7.791,0;.3156,4.339,0;.9196,4.1191,0;-2.222,11.2739,0;-2.8907,11.2972,0;-.3635,10.7222,0;-.9675,10.9421,0;1.5649,8.4241,0;.9609,8.6439,0;-.3272,5.605,0;-.2156,4.972,0;.2793,9.4562,0;.1677,10.0892,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.0878,8.895,0;-1.3095,9.0627,0;-.3659,6.5909,0;.9403,6.3815,0;-2.3425,8.9095,0;2.2258,4.6758,0;-4.7183,7.9792,0;-5.658,8.3212,0;-5.3591,7.6803,0;-1.3076,7.9978,0;-.3679,7.6558,0;-1.0087,7.3569,0;.7076,5.2073,0;1.4737,5.85,0;1.412,5.1456,0;.4068,6.913,0;1.1729,7.5558,0;1.1113,6.8514,0;3.341,4.3943,0;3.841,5.2603,0;4.024,4.5773,0;2.8173,7.3643,0;3.5833,6.7215,0;3.5217,7.4259,0;.8674,-.9976,0;-.2757,12.7574,0;

Duplicates CHEMBL5185215_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p0.sdf

Formula	C₃₅H₅₆N₂O₄
MW	568.84
InChIKey	BWTACGWTTZICOC-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.75
logP	7.4057
PSA	78.87
MR	172.875
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.62351
PM7_Total_Energy_ev	-6610.16381
PM7_Electronic_Energy_ev	-80401.27061
PM7_Dipole_Debye	3.11497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	1.006
PM7_COSMO_Area_square_ang	530.8
PM7_COSMO_Volue_cubic_ang	737.24
PM7_Electron_Affinity_ev	-1.006
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	10.033
PM7_Global_Hardness_ev	5.0165
PM7_Global_Softness_ev	0.1993421708362404
PM7_Chemical_Potential_ev	-4.0105
PM7_Electronigativity_ev	4.0105
PM7_Back_Donation_Energy_ev	-1.254125
PM7_Electrophilicity_ev	1.6031207266022127
OPENEYE_Name	(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-(piperazine-1-carbonyloxy)-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}-carboxylic acid
SMILES	C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)N6CCNCC6)C)C(=O)O)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)N1CCNCC1)C(=O)O
InChI	1/C35H56N2O4/c1-22(2)23-10-15-35(29(38)39)17-16-33(6)24(28(23)35)8-9-26-32(5)13-12-27(41-30(40)37-20-18-36-19-21-37)31(3,4)25(32)11-14-34(26,33)7/h23-28,36H,1,8-21H2,2-7H3,(H,38,39)/f/h38H
InChI_3D	1S/C35H56N2O4/c1-22(2)23-10-15-35(29(38)39)17-16-33(6)24(28(23)35)8-9-26-32(5)13-12-27(41-30(40)37-20-18-36-19-21-37)31(3,4)25(32)11-14-34(26,33)7/h23-28,36H,1,8-21H2,2-7H3,(H,38,39)/t23-,24+,25-,26+,27-,28+,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:1,30,34,35,32,31,33,6,7,5,8,9,13,12,10,14,11,15,16,17,18,2,19,20,22,21,24,23,3,4,29,27,26,28,25,36,37,38,40,39,41/E:(3,4)(18,19)(20,21)(38,39)/F:1,30,34,35,32,31,33,6,7,5,8,9,13,12,10,14,11,15,16,17,18,2,19,20,22,21,24,23,3,4,29,27,26,28,25,36,37,40,38,39,41/E:(3,4)(18,19)(20,21)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;s5;;s8;s9;s11;;;s15;s16;s2s5;s6;s7;s8;s19s20;s9;s3s10s11s23;s14s20;s13s21s22;s12s21s26;s22s24;s2;s26;s27;s28;s29;s29;s15s16;s4s17s18;d3;d4;s3;s4s24;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s40;/rC:-5.4889,9.8559,0;-4.8461,9.0899,0;-1.3579,11.9966,0;.8674,2.5126,0;-3.3983,10.355,0;-1.8225,7.6531,0;-1.1797,6.8871,0;1.7747,7.408,0;.7486,4.589,0;-2.5693,10.9142,0;-.7965,10.4722,0;1.1319,8.1741,0;.1058,5.355,0;-.1537,9.7062,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.1227,9.3938,0;-1.4805,8.5928,0;-.1949,7.0607,0;1.4327,6.4683,0;-2.1233,9.3589,0;1.7334,4.7626,0;-1.7813,10.2986,0;-.4957,8.7665,0;.4479,6.2947,0;.1471,8.0004,0;2.0754,5.7023,0;-5.1881,8.1502,0;-.8377,7.8268,0;1.0906,5.5286,0;.7899,7.2344,0;3.591,4.8273,0;3.2003,7.0429,0;.8674,-.4976,0;.8674,1.5126,0;-2.0773,12.6912,0;.0014,3.0126,0;-.3967,12.2722,0;1.7334,3.0126,0;-5.9813,9.7691,0;-5.3179,10.3258,0;-3.6331,10.7965,0;-3.8619,10.1677,0;-2.2555,7.9031,0;-2.1439,7.2701,0;-1.6128,6.6371,0;-1.0087,6.4172,0;2.2077,7.158,0;2.0961,7.791,0;.3156,4.339,0;.9196,4.1191,0;-2.222,11.2739,0;-2.8907,11.2972,0;-.3635,10.7222,0;-.9675,10.9421,0;1.5649,8.4241,0;.9609,8.6439,0;-.3272,5.605,0;-.2156,4.972,0;.2793,9.4562,0;.1677,10.0892,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.0878,8.895,0;-1.3095,9.0627,0;-.3659,6.5909,0;.9403,6.3815,0;-2.3425,8.9095,0;2.2258,4.6758,0;-4.7183,7.9792,0;-5.658,8.3212,0;-5.3591,7.6803,0;-1.3076,7.9978,0;-.3679,7.6558,0;-1.0087,7.3569,0;.7076,5.2073,0;1.4737,5.85,0;1.412,5.1456,0;.4068,6.913,0;1.1729,7.5558,0;1.1113,6.8514,0;3.341,4.3943,0;3.841,5.2603,0;4.024,4.5773,0;2.8173,7.3643,0;3.5833,6.7215,0;3.5217,7.4259,0;.8674,-.9976,0;-.2757,12.7574,0;
Duplicates	CHEMBL5185215_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p0.sdf