CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194926_p0 (2537582)

Formula C₃₈H₆₄N₂O₄

MW 612.93

InChIKey AWFYHYFGIOWSSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.7

logP 6.0338

PSA 73.24

MR 187.553

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.05833

PM7_Total_Energy_ev -7085.99128

PM7_Electronic_Energy_ev -92246.56704

PM7_Dipole_Debye 3.29197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev 1.371

PM7_COSMO_Area_square_ang 570.56

PM7_COSMO_Volue_cubic_ang 816.5

PM7_Electron_Affinity_ev -1.371

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 10.145

PM7_Global_Hardness_ev 5.0725

PM7_Global_Softness_ev 0.19714144898965008

PM7_Chemical_Potential_ev -3.7015

PM7_Electronigativity_ev 3.7015

PM7_Back_Donation_Energy_ev -1.268125

PM7_Electrophilicity_ev 1.3505275751601775

OPENEYE_Name 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylate

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)OCCN6CCN(CC6)CCO)C)C

Canonical_SMILES OCCN1CCN(CC1)CCOC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C

InChI 1/C38H64N2O4/c1-26-10-15-38(33(43)44-25-23-40-20-18-39(19-21-40)22-24-41)17-16-36(6)28(32(38)27(26)2)8-9-30-35(5)13-12-31(42)34(3,4)29(35)11-14-37(30,36)7/h8,26-27,29-32,41-42H,9-25H2,1-7H3

InChI_3D 1S/C38H64N2O4/c1-26-10-15-38(33(43)44-25-23-40-20-18-39(19-21-40)22-24-41)17-16-36(6)28(32(38)27(26)2)8-9-30-35(5)13-12-31(42)34(3,4)29(35)11-14-37(30,36)7/h8,26-27,29-32,41-42H,9-25H2,1-7H3/t26-,27+,29+,30-,31+,32+,35+,36-,37-,38+/m1/s1

AuxInfo 1/0/N:28,29,33,34,31,30,32,1,4,6,5,7,12,11,9,8,10,13,14,15,16,35,36,37,38,20,21,2,19,18,22,17,3,27,25,23,26,24,39,40,43,42,41,44/E:(3,4)(18,19)(20,21)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;s6;s8;s5;s7;;;s13;s14;s2;s4;s5;s6;s17s20;s7;s2s8;s3s9s10s17;s12s18s19;s11s18s23;s19s22;s20;s21;s23;s25;s26;s27;s27;;;s35;s36;s13s14s35;s15s16s36;d3;s22;s37;s3s38;s1;s4;s4;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;s18;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s42;s43;/rC:.8546,10.0566,0;.849,9.0466,0;1.7334,5.7626,0;-.0176,10.5692,0;-2.6583,9.055,0;3.5036,7.5137,0;-2.6302,12.0821,0;-.0382,7.5111,0;2.6199,6.9992,0;.8492,7.0005,0;-1.781,8.5469,0;-1.768,11.573,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7309,8.5368,0;-.904,10.0657,0;-2.6485,10.0742,0;3.4986,8.5384,0;2.6151,9.0466,0;-3.5088,11.5857,0;-.0317,8.5409,0;1.7334,7.5126,0;-1.7757,10.573,0;-.9041,9.0517,0;-3.5143,10.5807,0;5.2231,8.2411,0;3.7388,10.3881,0;-.0275,9.5409,0;-2.6386,11.0782,0;-1.7697,9.5523,0;-5.236,10.8941,0;-4.1221,8.9396,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-2.4976,0;.8674,4.2626,0;.8674,-.4976,0;.8674,1.5126,0;2.5995,5.2626,0;-4.0941,13.235,0;.8674,-3.4976,0;.8674,5.2626,0;1.2893,10.3038,0;.3067,10.9498,0;-.3362,10.9546,0;-3.1501,9.1452,0;-2.8312,8.5858,0;3.6766,7.0445,0;3.9956,7.6027,0;-2.3052,12.462,0;-2.948,12.4681,0;-.5303,7.5998,0;-.2097,7.0415,0;2.2986,6.6161,0;2.9421,6.6168,0;.5284,6.617,0;1.1711,6.6179,0;-2.1029,8.1643,0;-1.4601,8.1635,0;-1.2763,11.4821,0;-1.5927,12.0413,0;-.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;1.2981,8.2864,0;-.9014,10.5657,0;-2.646,10.5742,0;3.6683,9.0087,0;2.2936,9.4296,0;-4.0018,11.5022,0;5.1382,7.7484,0;5.3081,8.7338,0;5.7159,8.1561,0;3.3555,10.7092,0;4.1221,10.067,0;4.0599,10.7714,0;-.5275,9.543,0;.4725,9.5388,0;-.0254,10.0409,0;-2.386,11.5097,0;-2.8913,10.6468,0;-3.0701,11.3309,0;-1.5194,9.9851,0;-2.02,9.1195,0;-2.2026,9.8026,0;-5.1465,11.3861,0;-5.3256,10.4022,0;-5.7279,10.9837,0;-4.591,9.1133,0;-3.6532,8.766,0;-4.2958,8.4708,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,3.2626,0;.3674,3.2626,0;1.3674,-2.4976,0;.3674,-2.4976,0;1.3674,4.2626,0;.3674,4.2626,0;-4.5858,13.3257,0;1.3004,-3.7476,0;

Duplicates CHEMBL5194926_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p0.sdf

Formula	C₃₈H₆₄N₂O₄
MW	612.93
InChIKey	AWFYHYFGIOWSSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.7
logP	6.0338
PSA	73.24
MR	187.553
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.05833
PM7_Total_Energy_ev	-7085.99128
PM7_Electronic_Energy_ev	-92246.56704
PM7_Dipole_Debye	3.29197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	1.371
PM7_COSMO_Area_square_ang	570.56
PM7_COSMO_Volue_cubic_ang	816.5
PM7_Electron_Affinity_ev	-1.371
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	10.145
PM7_Global_Hardness_ev	5.0725
PM7_Global_Softness_ev	0.19714144898965008
PM7_Chemical_Potential_ev	-3.7015
PM7_Electronigativity_ev	3.7015
PM7_Back_Donation_Energy_ev	-1.268125
PM7_Electrophilicity_ev	1.3505275751601775
OPENEYE_Name	2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylate
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C(=O)OCCN6CCN(CC6)CCO)C)C
Canonical_SMILES	OCCN1CCN(CC1)CCOC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C
InChI	1/C38H64N2O4/c1-26-10-15-38(33(43)44-25-23-40-20-18-39(19-21-40)22-24-41)17-16-36(6)28(32(38)27(26)2)8-9-30-35(5)13-12-31(42)34(3,4)29(35)11-14-37(30,36)7/h8,26-27,29-32,41-42H,9-25H2,1-7H3
InChI_3D	1S/C38H64N2O4/c1-26-10-15-38(33(43)44-25-23-40-20-18-39(19-21-40)22-24-41)17-16-36(6)28(32(38)27(26)2)8-9-30-35(5)13-12-31(42)34(3,4)29(35)11-14-37(30,36)7/h8,26-27,29-32,41-42H,9-25H2,1-7H3/t26-,27+,29+,30-,31+,32+,35+,36-,37-,38+/m1/s1
AuxInfo	1/0/N:28,29,33,34,31,30,32,1,4,6,5,7,12,11,9,8,10,13,14,15,16,35,36,37,38,20,21,2,19,18,22,17,3,27,25,23,26,24,39,40,43,42,41,44/E:(3,4)(18,19)(20,21)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;s6;s8;s5;s7;;;s13;s14;s2;s4;s5;s6;s17s20;s7;s2s8;s3s9s10s17;s12s18s19;s11s18s23;s19s22;s20;s21;s23;s25;s26;s27;s27;;;s35;s36;s13s14s35;s15s16s36;d3;s22;s37;s3s38;s1;s4;s4;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;s18;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s42;s43;/rC:.8546,10.0566,0;.849,9.0466,0;1.7334,5.7626,0;-.0176,10.5692,0;-2.6583,9.055,0;3.5036,7.5137,0;-2.6302,12.0821,0;-.0382,7.5111,0;2.6199,6.9992,0;.8492,7.0005,0;-1.781,8.5469,0;-1.768,11.573,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7309,8.5368,0;-.904,10.0657,0;-2.6485,10.0742,0;3.4986,8.5384,0;2.6151,9.0466,0;-3.5088,11.5857,0;-.0317,8.5409,0;1.7334,7.5126,0;-1.7757,10.573,0;-.9041,9.0517,0;-3.5143,10.5807,0;5.2231,8.2411,0;3.7388,10.3881,0;-.0275,9.5409,0;-2.6386,11.0782,0;-1.7697,9.5523,0;-5.236,10.8941,0;-4.1221,8.9396,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-2.4976,0;.8674,4.2626,0;.8674,-.4976,0;.8674,1.5126,0;2.5995,5.2626,0;-4.0941,13.235,0;.8674,-3.4976,0;.8674,5.2626,0;1.2893,10.3038,0;.3067,10.9498,0;-.3362,10.9546,0;-3.1501,9.1452,0;-2.8312,8.5858,0;3.6766,7.0445,0;3.9956,7.6027,0;-2.3052,12.462,0;-2.948,12.4681,0;-.5303,7.5998,0;-.2097,7.0415,0;2.2986,6.6161,0;2.9421,6.6168,0;.5284,6.617,0;1.1711,6.6179,0;-2.1029,8.1643,0;-1.4601,8.1635,0;-1.2763,11.4821,0;-1.5927,12.0413,0;-.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;1.2981,8.2864,0;-.9014,10.5657,0;-2.646,10.5742,0;3.6683,9.0087,0;2.2936,9.4296,0;-4.0018,11.5022,0;5.1382,7.7484,0;5.3081,8.7338,0;5.7159,8.1561,0;3.3555,10.7092,0;4.1221,10.067,0;4.0599,10.7714,0;-.5275,9.543,0;.4725,9.5388,0;-.0254,10.0409,0;-2.386,11.5097,0;-2.8913,10.6468,0;-3.0701,11.3309,0;-1.5194,9.9851,0;-2.02,9.1195,0;-2.2026,9.8026,0;-5.1465,11.3861,0;-5.3256,10.4022,0;-5.7279,10.9837,0;-4.591,9.1133,0;-3.6532,8.766,0;-4.2958,8.4708,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,3.2626,0;.3674,3.2626,0;1.3674,-2.4976,0;.3674,-2.4976,0;1.3674,4.2626,0;.3674,4.2626,0;-4.5858,13.3257,0;1.3004,-3.7476,0;
Duplicates	CHEMBL5194926_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p0.sdf