CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187845_p0 (2529781)

Formula C₃₆H₅₈N₂O₄

MW 582.87

InChIKey AVRBVMKOJOTOJE-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 1

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 7.13

logP 7.357

PSA 70.08

MR 177.776

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.21468

PM7_Total_Energy_ev -6760.00691

PM7_Electronic_Energy_ev -83260.01697

PM7_Dipole_Debye 3.05088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev 1.013

PM7_COSMO_Area_square_ang 549.13

PM7_COSMO_Volue_cubic_ang 760.64

PM7_Electron_Affinity_ev -1.013

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 9.854

PM7_Global_Hardness_ev 4.927

PM7_Global_Softness_ev 0.20296326364927947

PM7_Chemical_Potential_ev -3.914

PM7_Electronigativity_ev 3.914

PM7_Back_Donation_Energy_ev -1.23175

PM7_Electrophilicity_ev 1.5546373046478588

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-methylpiperazine-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}-carboxylic acid

SMILES C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)N6CCN(CC6)C)C)C(=O)O)C

Canonical_SMILES CN1CCN(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/h39H

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)/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:1,30,34,35,32,31,33,36,6,7,5,8,9,13,12,10,14,11,17,18,15,16,2,19,20,22,21,24,23,3,4,29,27,26,28,25,38,37,41,39,40,42/E:(3,4)(19,20)(21,22)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:8.2171,-8.9712,0;7.5743,-8.2051,0;4.8248,-10.9816,0;.8674,-1.4976,0;6.8652,-9.34,0;5.2894,-6.6381,0;4.6466,-5.8721,0;1.6922,-6.393,0;2.7182,-3.574,0;6.0361,-9.8992,0;4.2633,-9.4572,0;2.335,-7.1591,0;3.361,-4.34,0;3.6205,-8.6912,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.5895,-8.3788,0;4.9474,-7.5778,0;3.6618,-6.0457,0;2.0342,-5.4533,0;5.5901,-8.3439,0;1.7334,-3.7476,0;5.2481,-9.2836,0;3.9626,-7.7515,0;3.019,-5.2797,0;3.3198,-6.9854,0;1.3914,-4.6873,0;7.9164,-7.2654,0;4.3046,-6.8118,0;2.677,-6.2194,0;2.7212,-8.6299,0;-.1241,-3.8123,0;.2665,-6.0279,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;5.5441,-11.6762,0;.0014,-1.9976,0;3.8635,-11.2572,0;1.7334,-1.9976,0;8.7095,-8.8843,0;8.0461,-9.441,0;7.0999,-9.7815,0;7.3288,-9.1527,0;5.7224,-6.8881,0;5.6108,-6.2551,0;5.0796,-5.6221,0;4.4756,-5.4022,0;1.2592,-6.143,0;1.3708,-6.776,0;3.1512,-3.324,0;2.5472,-3.1041,0;5.6888,-10.2589,0;6.3575,-10.2822,0;3.8303,-9.7072,0;4.4343,-9.9271,0;1.9019,-7.4091,0;2.506,-7.6289,0;3.794,-4.59,0;3.6824,-3.957,0;3.1875,-8.4412,0;3.2991,-9.0742,0;-.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,-7.88,0;4.7763,-8.0477,0;3.8328,-5.5759,0;2.2052,-4.9835,0;5.8093,-7.8945,0;1.241,-3.6608,0;7.4465,-7.0944,0;8.3862,-7.4364,0;8.0874,-6.7956,0;4.7744,-6.9828,0;3.8347,-6.6408,0;4.4756,-6.3419,0;2.2071,-6.0484,0;3.1468,-6.3904,0;2.506,-6.6892,0;2.2514,-8.4589,0;3.1911,-8.8009,0;2.5502,-9.0997,0;-.3741,-4.2453,0;.1259,-3.3793,0;-.5571,-3.5623,0;-.1165,-5.7065,0;.6495,-6.3493,0;-.0549,-6.4109,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;3.7425,-11.7424,0;

Duplicates CHEMBL5187845_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p0.sdf

Formula	C₃₆H₅₈N₂O₄
MW	582.87
InChIKey	AVRBVMKOJOTOJE-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	1
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	7.13
logP	7.357
PSA	70.08
MR	177.776
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.21468
PM7_Total_Energy_ev	-6760.00691
PM7_Electronic_Energy_ev	-83260.01697
PM7_Dipole_Debye	3.05088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	1.013
PM7_COSMO_Area_square_ang	549.13
PM7_COSMO_Volue_cubic_ang	760.64
PM7_Electron_Affinity_ev	-1.013
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	9.854
PM7_Global_Hardness_ev	4.927
PM7_Global_Softness_ev	0.20296326364927947
PM7_Chemical_Potential_ev	-3.914
PM7_Electronigativity_ev	3.914
PM7_Back_Donation_Energy_ev	-1.23175
PM7_Electrophilicity_ev	1.5546373046478588
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-methylpiperazine-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}-carboxylic acid
SMILES	C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)N6CCN(CC6)C)C)C(=O)O)C
Canonical_SMILES	CN1CCN(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/h39H
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)/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:1,30,34,35,32,31,33,36,6,7,5,8,9,13,12,10,14,11,17,18,15,16,2,19,20,22,21,24,23,3,4,29,27,26,28,25,38,37,41,39,40,42/E:(3,4)(19,20)(21,22)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:8.2171,-8.9712,0;7.5743,-8.2051,0;4.8248,-10.9816,0;.8674,-1.4976,0;6.8652,-9.34,0;5.2894,-6.6381,0;4.6466,-5.8721,0;1.6922,-6.393,0;2.7182,-3.574,0;6.0361,-9.8992,0;4.2633,-9.4572,0;2.335,-7.1591,0;3.361,-4.34,0;3.6205,-8.6912,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.5895,-8.3788,0;4.9474,-7.5778,0;3.6618,-6.0457,0;2.0342,-5.4533,0;5.5901,-8.3439,0;1.7334,-3.7476,0;5.2481,-9.2836,0;3.9626,-7.7515,0;3.019,-5.2797,0;3.3198,-6.9854,0;1.3914,-4.6873,0;7.9164,-7.2654,0;4.3046,-6.8118,0;2.677,-6.2194,0;2.7212,-8.6299,0;-.1241,-3.8123,0;.2665,-6.0279,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;5.5441,-11.6762,0;.0014,-1.9976,0;3.8635,-11.2572,0;1.7334,-1.9976,0;8.7095,-8.8843,0;8.0461,-9.441,0;7.0999,-9.7815,0;7.3288,-9.1527,0;5.7224,-6.8881,0;5.6108,-6.2551,0;5.0796,-5.6221,0;4.4756,-5.4022,0;1.2592,-6.143,0;1.3708,-6.776,0;3.1512,-3.324,0;2.5472,-3.1041,0;5.6888,-10.2589,0;6.3575,-10.2822,0;3.8303,-9.7072,0;4.4343,-9.9271,0;1.9019,-7.4091,0;2.506,-7.6289,0;3.794,-4.59,0;3.6824,-3.957,0;3.1875,-8.4412,0;3.2991,-9.0742,0;-.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,-7.88,0;4.7763,-8.0477,0;3.8328,-5.5759,0;2.2052,-4.9835,0;5.8093,-7.8945,0;1.241,-3.6608,0;7.4465,-7.0944,0;8.3862,-7.4364,0;8.0874,-6.7956,0;4.7744,-6.9828,0;3.8347,-6.6408,0;4.4756,-6.3419,0;2.2071,-6.0484,0;3.1468,-6.3904,0;2.506,-6.6892,0;2.2514,-8.4589,0;3.1911,-8.8009,0;2.5502,-9.0997,0;-.3741,-4.2453,0;.1259,-3.3793,0;-.5571,-3.5623,0;-.1165,-5.7065,0;.6495,-6.3493,0;-.0549,-6.4109,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;3.7425,-11.7424,0;
Duplicates	CHEMBL5187845_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187845_p0.sdf