CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194926_p7 (2537583)

Formula C₃₈H₆₅N₂O₄

MW 613.94

InChIKey AWFYHYFGIOWSSE-VRNDOVFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 109

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 114

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.7

logP 6.248

PSA 74.44

MR 188.515

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.58071

PM7_Total_Energy_ev -7093.51453

PM7_Electronic_Energy_ev -93377.1274

PM7_Dipole_Debye 18.18983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.106

PM7_LUMO_Energy_ev -3.644

PM7_COSMO_Area_square_ang 564.43

PM7_COSMO_Volue_cubic_ang 819.72

PM7_Electron_Affinity_ev 3.644

PM7_Ionization_Energy_ev 11.106

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -7.375

PM7_Electronigativity_ev 7.375

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 7.289014339319217

OPENEYE_Name 2-[4-(2-hydroxyethyl)piperazin-1-ium-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)OCC[NH+]6CCN(CC6)CCO)C)C

Canonical_SMILES OCCN1CC[NH+](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/p+1/fC38H65N2O4/h40H/q+1

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/p+1/t26-,27+,29+,30-,31+,32+,35+,36-,37-,38+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:3.8119,8.5626,0;3.0358,7.9162,0;1.094,5.124,0;3.642,9.5599,0;.7826,10.604,0;3.5737,4.8983,0;3.1158,12.5328,0;1.2899,7.6054,0;2.6109,5.2427,0;1.4711,6.5978,0;.9593,9.6057,0;3.282,11.5453,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.2141,6.9133,0;2.6859,9.9135,0;1.5684,11.2532,0;4.3541,5.5623,0;4.1736,6.5655,0;2.1702,12.8849,0;2.0817,8.2639,0;2.4324,6.2515,0;2.5122,10.9069,0;1.9103,9.2602,0;1.398,12.2416,0;5.2378,4.0519,0;5.9236,6.5703,0;2.8492,8.905,0;2.3427,11.8924,0;1.7354,10.2448,0;.5285,13.7603,0;-.2487,11.6492,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;.5047,3.4953,0;.8674,-.4976,0;.8674,1.5126,0;.1537,5.4642,0;3.0544,14.3951,0;.8674,-3.4976,0;1.2696,4.1395,0;4.281,8.3894,0;4.142,9.5571,0;3.7315,10.0518,0;.5347,11.0382,0;.3124,10.434,0;3.3263,4.4638,0;3.9588,4.5794,0;3.6158,12.5289,0;3.2064,13.0245,0;1.0407,8.0389,0;.8202,7.4341,0;2.1109,5.2416,0;2.526,4.75,0;.9711,6.5961,0;1.3859,6.1051,0;.4593,9.6054,0;.8727,9.1132,0;3.5292,11.1107,0;3.7531,11.713,0;-.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;2.7437,7.0829,0;3.0699,10.2336,0;1.9525,11.5733,0;4.8232,5.7355,0;4.2594,7.058,0;1.7887,13.2082,0;4.8063,3.7994,0;5.4903,3.6203,0;5.6694,4.3043,0;5.9222,7.0703,0;5.925,6.0703,0;6.4236,6.5717,0;3.1697,8.5212,0;2.5287,9.2887,0;3.233,9.2255,0;2.8354,11.9772,0;1.8499,11.8077,0;2.2579,12.3852,0;2.2277,10.3322,0;1.2431,10.1574,0;1.648,10.7371,0;.9624,14.0088,0;.0946,13.5119,0;.2801,14.1942,0;-.4179,12.1197,0;-.7192,11.4799,0;-.0794,11.1787,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;-.5822,3.2334,0;1.3674,-2.4976,0;.3674,-2.4976,0;.1826,3.8777,0;.8269,3.1129,0;2.8071,14.8296,0;1.3004,-3.7476,0;1.1895,1.895,0;

Duplicates CHEMBL5194926_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p7.sdf

Formula	C₃₈H₆₅N₂O₄
MW	613.94
InChIKey	AWFYHYFGIOWSSE-VRNDOVFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	109
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	114
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.7
logP	6.248
PSA	74.44
MR	188.515
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.58071
PM7_Total_Energy_ev	-7093.51453
PM7_Electronic_Energy_ev	-93377.1274
PM7_Dipole_Debye	18.18983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.106
PM7_LUMO_Energy_ev	-3.644
PM7_COSMO_Area_square_ang	564.43
PM7_COSMO_Volue_cubic_ang	819.72
PM7_Electron_Affinity_ev	3.644
PM7_Ionization_Energy_ev	11.106
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-7.375
PM7_Electronigativity_ev	7.375
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	7.289014339319217
OPENEYE_Name	2-[4-(2-hydroxyethyl)piperazin-1-ium-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)OCC[NH+]6CCN(CC6)CCO)C)C
Canonical_SMILES	OCCN1CC[NH+](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/p+1/fC38H65N2O4/h40H/q+1
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/p+1/t26-,27+,29+,30-,31+,32+,35+,36-,37-,38+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:3.8119,8.5626,0;3.0358,7.9162,0;1.094,5.124,0;3.642,9.5599,0;.7826,10.604,0;3.5737,4.8983,0;3.1158,12.5328,0;1.2899,7.6054,0;2.6109,5.2427,0;1.4711,6.5978,0;.9593,9.6057,0;3.282,11.5453,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.2141,6.9133,0;2.6859,9.9135,0;1.5684,11.2532,0;4.3541,5.5623,0;4.1736,6.5655,0;2.1702,12.8849,0;2.0817,8.2639,0;2.4324,6.2515,0;2.5122,10.9069,0;1.9103,9.2602,0;1.398,12.2416,0;5.2378,4.0519,0;5.9236,6.5703,0;2.8492,8.905,0;2.3427,11.8924,0;1.7354,10.2448,0;.5285,13.7603,0;-.2487,11.6492,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;.5047,3.4953,0;.8674,-.4976,0;.8674,1.5126,0;.1537,5.4642,0;3.0544,14.3951,0;.8674,-3.4976,0;1.2696,4.1395,0;4.281,8.3894,0;4.142,9.5571,0;3.7315,10.0518,0;.5347,11.0382,0;.3124,10.434,0;3.3263,4.4638,0;3.9588,4.5794,0;3.6158,12.5289,0;3.2064,13.0245,0;1.0407,8.0389,0;.8202,7.4341,0;2.1109,5.2416,0;2.526,4.75,0;.9711,6.5961,0;1.3859,6.1051,0;.4593,9.6054,0;.8727,9.1132,0;3.5292,11.1107,0;3.7531,11.713,0;-.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;2.7437,7.0829,0;3.0699,10.2336,0;1.9525,11.5733,0;4.8232,5.7355,0;4.2594,7.058,0;1.7887,13.2082,0;4.8063,3.7994,0;5.4903,3.6203,0;5.6694,4.3043,0;5.9222,7.0703,0;5.925,6.0703,0;6.4236,6.5717,0;3.1697,8.5212,0;2.5287,9.2887,0;3.233,9.2255,0;2.8354,11.9772,0;1.8499,11.8077,0;2.2579,12.3852,0;2.2277,10.3322,0;1.2431,10.1574,0;1.648,10.7371,0;.9624,14.0088,0;.0946,13.5119,0;.2801,14.1942,0;-.4179,12.1197,0;-.7192,11.4799,0;-.0794,11.1787,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;-.5822,3.2334,0;1.3674,-2.4976,0;.3674,-2.4976,0;.1826,3.8777,0;.8269,3.1129,0;2.8071,14.8296,0;1.3004,-3.7476,0;1.1895,1.895,0;
Duplicates	CHEMBL5194926_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194926_p7.sdf