CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185215_p7 (2526979)

Formula C₃₅H₅₆N₂O₄

MW 568.84

InChIKey BWTACGWTTZICOC-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 103

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 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.46

logP 7.6199

PSA 83.45

MR 173.837

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.73992

PM7_Total_Energy_ev -6606.41446

PM7_Electronic_Energy_ev -81350.26112

PM7_Dipole_Debye 45.65979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.878

PM7_LUMO_Energy_ev -2.636

PM7_COSMO_Area_square_ang 520.97

PM7_COSMO_Volue_cubic_ang 741.9

PM7_Electron_Affinity_ev 2.636

PM7_Ionization_Energy_ev 5.878

PM7_Energy_Gap_ev 3.242

PM7_Global_Hardness_ev 1.621

PM7_Global_Softness_ev 0.6169031462060457

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -0.40525

PM7_Electrophilicity_ev 5.589774521900062

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-(piperazin-4-ium-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}-carboxylate

SMILES C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)N6CC[NH2+]CC6)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)N1CC[NH2+]CC1)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/h36H

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)/p+1/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:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:8.9557,-9.846,0;8.313,-9.08,0;4.8248,-11.9867,0;.8674,-2.5027,0;6.8652,-10.3451,0;5.2894,-7.6432,0;4.6466,-6.8772,0;1.6922,-7.3981,0;2.7182,-4.5791,0;6.0361,-10.9043,0;4.2633,-10.4623,0;2.335,-8.1642,0;3.361,-5.3451,0;3.6205,-9.6963,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;6.5895,-9.3839,0;4.9474,-8.5829,0;3.6618,-7.0508,0;2.0342,-6.4584,0;5.5901,-9.349,0;1.7334,-4.7527,0;5.2481,-10.2887,0;3.9626,-8.7566,0;3.019,-6.2848,0;3.3198,-7.9905,0;1.3914,-5.6924,0;8.655,-8.1403,0;4.3046,-7.8169,0;2.3762,-5.5187,0;2.677,-7.2245,0;-.1241,-4.8174,0;.7486,-6.4584,0;.8674,.5075,0;.8674,-1.5027,0;5.5441,-12.6813,0;.0014,-3.0027,0;3.8635,-12.2623,0;1.7334,-3.0027,0;9.4481,-9.7592,0;8.7847,-10.3159,0;7.0999,-10.7866,0;7.3288,-10.1578,0;5.7224,-7.8932,0;5.6108,-7.2602,0;5.0796,-6.6272,0;4.4756,-6.4073,0;1.2592,-7.1481,0;1.3708,-7.7811,0;3.1512,-4.3291,0;2.5472,-4.1092,0;5.6888,-11.264,0;6.3575,-11.2873,0;3.8303,-10.7123,0;4.4343,-10.9322,0;1.9019,-8.4142,0;2.506,-8.634,0;3.794,-5.5951,0;3.6824,-4.9621,0;3.1875,-9.4463,0;3.2991,-10.0793,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;6.5547,-8.8851,0;4.7764,-9.0528,0;3.8328,-6.581,0;2.5266,-6.3716,0;5.8093,-8.8996,0;1.241,-4.6659,0;8.1851,-7.9693,0;9.1248,-8.3113,0;8.826,-7.6704,0;4.7744,-7.9879,0;3.8347,-7.6459,0;4.4756,-7.347,0;2.7592,-5.1974,0;1.9932,-5.8401,0;2.0548,-5.1357,0;3.06,-6.9031,0;2.294,-7.5459,0;2.3556,-6.8415,0;.1259,-4.3844,0;-.3741,-5.2504,0;-.5571,-4.5674,0;1.1316,-6.7798,0;.3656,-6.137,0;.4272,-6.8415,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL5185215_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p7.sdf

Formula	C₃₅H₅₆N₂O₄
MW	568.84
InChIKey	BWTACGWTTZICOC-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	103
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	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.46
logP	7.6199
PSA	83.45
MR	173.837
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.73992
PM7_Total_Energy_ev	-6606.41446
PM7_Electronic_Energy_ev	-81350.26112
PM7_Dipole_Debye	45.65979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.878
PM7_LUMO_Energy_ev	-2.636
PM7_COSMO_Area_square_ang	520.97
PM7_COSMO_Volue_cubic_ang	741.9
PM7_Electron_Affinity_ev	2.636
PM7_Ionization_Energy_ev	5.878
PM7_Energy_Gap_ev	3.242
PM7_Global_Hardness_ev	1.621
PM7_Global_Softness_ev	0.6169031462060457
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-0.40525
PM7_Electrophilicity_ev	5.589774521900062
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-(piperazin-4-ium-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}-carboxylate
SMILES	C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)N6CC[NH2+]CC6)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)N1CC[NH2+]CC1)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/h36H
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)/p+1/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:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:8.9557,-9.846,0;8.313,-9.08,0;4.8248,-11.9867,0;.8674,-2.5027,0;6.8652,-10.3451,0;5.2894,-7.6432,0;4.6466,-6.8772,0;1.6922,-7.3981,0;2.7182,-4.5791,0;6.0361,-10.9043,0;4.2633,-10.4623,0;2.335,-8.1642,0;3.361,-5.3451,0;3.6205,-9.6963,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;6.5895,-9.3839,0;4.9474,-8.5829,0;3.6618,-7.0508,0;2.0342,-6.4584,0;5.5901,-9.349,0;1.7334,-4.7527,0;5.2481,-10.2887,0;3.9626,-8.7566,0;3.019,-6.2848,0;3.3198,-7.9905,0;1.3914,-5.6924,0;8.655,-8.1403,0;4.3046,-7.8169,0;2.3762,-5.5187,0;2.677,-7.2245,0;-.1241,-4.8174,0;.7486,-6.4584,0;.8674,.5075,0;.8674,-1.5027,0;5.5441,-12.6813,0;.0014,-3.0027,0;3.8635,-12.2623,0;1.7334,-3.0027,0;9.4481,-9.7592,0;8.7847,-10.3159,0;7.0999,-10.7866,0;7.3288,-10.1578,0;5.7224,-7.8932,0;5.6108,-7.2602,0;5.0796,-6.6272,0;4.4756,-6.4073,0;1.2592,-7.1481,0;1.3708,-7.7811,0;3.1512,-4.3291,0;2.5472,-4.1092,0;5.6888,-11.264,0;6.3575,-11.2873,0;3.8303,-10.7123,0;4.4343,-10.9322,0;1.9019,-8.4142,0;2.506,-8.634,0;3.794,-5.5951,0;3.6824,-4.9621,0;3.1875,-9.4463,0;3.2991,-10.0793,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;6.5547,-8.8851,0;4.7764,-9.0528,0;3.8328,-6.581,0;2.5266,-6.3716,0;5.8093,-8.8996,0;1.241,-4.6659,0;8.1851,-7.9693,0;9.1248,-8.3113,0;8.826,-7.6704,0;4.7744,-7.9879,0;3.8347,-7.6459,0;4.4756,-7.347,0;2.7592,-5.1974,0;1.9932,-5.8401,0;2.0548,-5.1357,0;3.06,-6.9031,0;2.294,-7.5459,0;2.3556,-6.8415,0;.1259,-4.3844,0;-.3741,-5.2504,0;-.5571,-4.5674,0;1.1316,-6.7798,0;.3656,-6.137,0;.4272,-6.8415,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL5185215_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185215_p7.sdf