CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187845_p7 (2529782)

Formula C₃₆H₅₈N₂O₄

MW 582.87

InChIKey AVRBVMKOJOTOJE-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.84

logP 7.5712

PSA 71.28

MR 178.739

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.93476

PM7_Total_Energy_ev -6756.32032

PM7_Electronic_Energy_ev -84495.82357

PM7_Dipole_Debye 45.17161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.884

PM7_LUMO_Energy_ev -2.683

PM7_COSMO_Area_square_ang 541.76

PM7_COSMO_Volue_cubic_ang 765.05

PM7_Electron_Affinity_ev 2.683

PM7_Ionization_Energy_ev 5.884

PM7_Energy_Gap_ev 3.201

PM7_Global_Hardness_ev 1.6005

PM7_Global_Softness_ev 0.6248047485160887

PM7_Chemical_Potential_ev -4.2835

PM7_Electronigativity_ev 4.2835

PM7_Back_Donation_Energy_ev -0.400125

PM7_Electrophilicity_ev 5.732075054670416

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-(4-methylpiperazin-4-ium-1-carbonyl)oxy-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[NH+](CC6)C)C)C(=O)[O-])C

Canonical_SMILES C[N@@H+]1CCN(CC1)C(=O)O[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/C36H58N2O4/c1-23(2)24-11-16-36(30(39)40)18-17-34(6)25(29(24)36)9-10-27-33(5)14-13-28(32(3,4)26(33)12-15-35(27,34)7)42-31(41)38-21-19-37(8)20-22-38/h24-29H,1,9-22H2,2-8H3,(H,39,40)/f/h37H

InChI_3D 1S/C36H58N2O4/c1-23(2)24-11-16-36(30(39)40)18-17-34(6)25(29(24)36)9-10-27-33(5)14-13-28(32(3,4)26(33)12-15-35(27,34)7)42-31(41)38-21-19-37(8)20-22-38/h24-29H,1,9-22H2,2-8H3,(H,39,40)/p+1/t24-,25+,26-,27+,28-,29+,33-,34+,35+,36-/m0/s1

AuxInfo 1/1/N:1,30,34,35,32,31,33,36,6,7,5,8,9,13,12,10,14,11,17,18,15,16,2,19,20,22,21,24,23,3,4,29,27,26,28,25,38,37,39,41,40,42/E:(3,4)(19,20)(21,22)(39,40)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s4s15s16;s17s18s36;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;s36;s38;/rC:8.2171,-8.2212,0;7.5743,-7.4551,0;4.8248,-10.2316,0;.8674,-1.4976,0;6.8652,-8.59,0;5.2894,-5.8881,0;4.6466,-5.1221,0;1.6922,-5.643,0;2.7182,-2.824,0;6.0361,-9.1492,0;4.2633,-8.7072,0;2.335,-6.4091,0;3.361,-3.59,0;3.6205,-7.9412,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.5895,-7.6288,0;4.9474,-6.8278,0;3.6618,-5.2957,0;2.0342,-4.7033,0;5.5901,-7.5939,0;1.7334,-2.9976,0;5.2481,-8.5336,0;3.9626,-7.0015,0;3.019,-4.5297,0;3.3198,-6.2354,0;1.3914,-3.9373,0;7.9164,-6.5154,0;4.3046,-6.0618,0;2.677,-5.4694,0;2.7212,-7.8799,0;-.1241,-3.0623,0;.2665,-5.2779,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;5.5441,-10.9262,0;.0014,-1.9976,0;3.8635,-10.5072,0;1.7334,-1.9976,0;8.7095,-8.1343,0;8.0461,-8.691,0;7.0999,-9.0315,0;7.3288,-8.4027,0;5.7224,-6.1381,0;5.6108,-5.5051,0;5.0796,-4.8721,0;4.4756,-4.6522,0;1.2592,-5.393,0;1.3708,-6.026,0;3.1512,-2.574,0;2.5472,-2.3541,0;5.6888,-9.5089,0;6.3575,-9.5322,0;3.8303,-8.9572,0;4.4343,-9.1771,0;1.9019,-6.6591,0;2.506,-6.8789,0;3.794,-3.84,0;3.6824,-3.207,0;3.1875,-7.6912,0;3.2991,-8.3242,0;-.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;6.5547,-7.13,0;4.7763,-7.2977,0;3.8328,-4.8259,0;2.2052,-4.2335,0;5.8093,-7.1445,0;1.241,-2.9108,0;7.4465,-6.3444,0;8.3862,-6.6864,0;8.0874,-6.0456,0;4.7744,-6.2328,0;3.8347,-5.8908,0;4.4756,-5.5919,0;2.2071,-5.2984,0;3.1468,-5.6404,0;2.506,-5.9392,0;2.2514,-7.7089,0;3.1911,-8.0509,0;2.5502,-8.3497,0;-.3741,-3.4953,0;.1259,-2.6293,0;-.5571,-2.8123,0;-.1165,-4.9565,0;.6495,-5.5993,0;-.0549,-5.6609,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;

Duplicates CHEMBL5187845_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p7.sdf

Formula	C₃₆H₅₈N₂O₄
MW	582.87
InChIKey	AVRBVMKOJOTOJE-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.84
logP	7.5712
PSA	71.28
MR	178.739
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.93476
PM7_Total_Energy_ev	-6756.32032
PM7_Electronic_Energy_ev	-84495.82357
PM7_Dipole_Debye	45.17161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.884
PM7_LUMO_Energy_ev	-2.683
PM7_COSMO_Area_square_ang	541.76
PM7_COSMO_Volue_cubic_ang	765.05
PM7_Electron_Affinity_ev	2.683
PM7_Ionization_Energy_ev	5.884
PM7_Energy_Gap_ev	3.201
PM7_Global_Hardness_ev	1.6005
PM7_Global_Softness_ev	0.6248047485160887
PM7_Chemical_Potential_ev	-4.2835
PM7_Electronigativity_ev	4.2835
PM7_Back_Donation_Energy_ev	-0.400125
PM7_Electrophilicity_ev	5.732075054670416
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-(4-methylpiperazin-4-ium-1-carbonyl)oxy-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[NH+](CC6)C)C)C(=O)[O-])C
Canonical_SMILES	C[N@@H+]1CCN(CC1)C(=O)O[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/C36H58N2O4/c1-23(2)24-11-16-36(30(39)40)18-17-34(6)25(29(24)36)9-10-27-33(5)14-13-28(32(3,4)26(33)12-15-35(27,34)7)42-31(41)38-21-19-37(8)20-22-38/h24-29H,1,9-22H2,2-8H3,(H,39,40)/f/h37H
InChI_3D	1S/C36H58N2O4/c1-23(2)24-11-16-36(30(39)40)18-17-34(6)25(29(24)36)9-10-27-33(5)14-13-28(32(3,4)26(33)12-15-35(27,34)7)42-31(41)38-21-19-37(8)20-22-38/h24-29H,1,9-22H2,2-8H3,(H,39,40)/p+1/t24-,25+,26-,27+,28-,29+,33-,34+,35+,36-/m0/s1
AuxInfo	1/1/N:1,30,34,35,32,31,33,36,6,7,5,8,9,13,12,10,14,11,17,18,15,16,2,19,20,22,21,24,23,3,4,29,27,26,28,25,38,37,39,41,40,42/E:(3,4)(19,20)(21,22)(39,40)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s4s15s16;s17s18s36;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;s36;s38;/rC:8.2171,-8.2212,0;7.5743,-7.4551,0;4.8248,-10.2316,0;.8674,-1.4976,0;6.8652,-8.59,0;5.2894,-5.8881,0;4.6466,-5.1221,0;1.6922,-5.643,0;2.7182,-2.824,0;6.0361,-9.1492,0;4.2633,-8.7072,0;2.335,-6.4091,0;3.361,-3.59,0;3.6205,-7.9412,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.5895,-7.6288,0;4.9474,-6.8278,0;3.6618,-5.2957,0;2.0342,-4.7033,0;5.5901,-7.5939,0;1.7334,-2.9976,0;5.2481,-8.5336,0;3.9626,-7.0015,0;3.019,-4.5297,0;3.3198,-6.2354,0;1.3914,-3.9373,0;7.9164,-6.5154,0;4.3046,-6.0618,0;2.677,-5.4694,0;2.7212,-7.8799,0;-.1241,-3.0623,0;.2665,-5.2779,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;5.5441,-10.9262,0;.0014,-1.9976,0;3.8635,-10.5072,0;1.7334,-1.9976,0;8.7095,-8.1343,0;8.0461,-8.691,0;7.0999,-9.0315,0;7.3288,-8.4027,0;5.7224,-6.1381,0;5.6108,-5.5051,0;5.0796,-4.8721,0;4.4756,-4.6522,0;1.2592,-5.393,0;1.3708,-6.026,0;3.1512,-2.574,0;2.5472,-2.3541,0;5.6888,-9.5089,0;6.3575,-9.5322,0;3.8303,-8.9572,0;4.4343,-9.1771,0;1.9019,-6.6591,0;2.506,-6.8789,0;3.794,-3.84,0;3.6824,-3.207,0;3.1875,-7.6912,0;3.2991,-8.3242,0;-.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;6.5547,-7.13,0;4.7763,-7.2977,0;3.8328,-4.8259,0;2.2052,-4.2335,0;5.8093,-7.1445,0;1.241,-2.9108,0;7.4465,-6.3444,0;8.3862,-6.6864,0;8.0874,-6.0456,0;4.7744,-6.2328,0;3.8347,-5.8908,0;4.4756,-5.5919,0;2.2071,-5.2984,0;3.1468,-5.6404,0;2.506,-5.9392,0;2.2514,-7.7089,0;3.1911,-8.0509,0;2.5502,-8.3497,0;-.3741,-3.4953,0;.1259,-2.6293,0;-.5571,-2.8123,0;-.1165,-4.9565,0;.6495,-5.5993,0;-.0549,-5.6609,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;
Duplicates	CHEMBL5187845_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p7.sdf