CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13947 (11718)

Formula C₄₀H₅₂N₂O₄

MW 624.86

InChIKey PTVXYACXDYZNID-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 9.96

logP 8.6306

PSA 87.99

MR 185.251

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.04857

PM7_Total_Energy_ev -7169.33874

PM7_Electronic_Energy_ev -78478.55959

PM7_Dipole_Debye 4.24466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 656.39

PM7_COSMO_Volue_cubic_ang 798.75

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -4.391

PM7_Electronigativity_ev 4.391

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 2.290434901401758

OPENEYE_Name [(3~{Z},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-3-[(2-hydroxy-2,2-diphenyl-acetyl)hydrazono]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)NN=C3C=C4CCC5C(C4(CC3)C)CCC6(C5CCC6OC(=O)CCCCCC)C)O

Canonical_SMILES CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=NNC(=O)C(c3ccccc3)(c3ccccc3)O)/CC[C@]12C

InChI 1/C40H52N2O4/c1-4-5-6-13-18-36(43)46-35-22-21-33-32-20-19-30-27-31(23-25-38(30,2)34(32)24-26-39(33,35)3)41-42-37(44)40(45,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h7-12,14-17,27,32-35,45H,4-6,13,18-26H2,1-3H3,(H,42,44)/f/h42H

InChI_3D 1S/C40H52N2O4/c1-4-5-6-13-18-36(43)46-35-22-21-33-32-20-19-30-27-31(23-25-38(30,2)34(32)24-26-39(33,35)3)41-42-37(44)40(45,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h7-12,14-17,27,32-35,45H,4-6,13,18-26H2,1-3H3,(H,42,44)/b41-31-/t32-,33-,34-,35-,38-,39-/m0/s1

AuxInfo 1/1/N:34,32,33,36,38,39,1,2,3,4,5,6,37,7,8,9,10,35,18,20,22,24,19,23,21,25,13,11,12,14,15,26,28,27,29,17,16,30,31,40,41,42,44,43,45,46/E:(7,8)(9,10,11,12)(14,15,16,17)(28,29)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;;s14;s15;s18;s19;;;s22;s23;s20;s23s26;s22s26;s24;s14s21s27;s25s28s29;s30;s31;;s17;s34;s35;s36;s37s38;s11s12s16;w15;s16s41;d16;d17;s40;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s42;s45;/rC:-1.7222,-6.7629,0;-5.4881,-3.008,0;-.8554,-6.2642,0;-2.5904,-6.2667,0;-4.9893,-3.8748,0;-4.9918,-2.1398,0;-.8569,-5.259,0;-2.5919,-5.2615,0;-3.9841,-3.8733,0;-3.9866,-2.1383,0;-1.7251,-4.7525,0;-3.4777,-3.0051,0;.8679,-.4977,0;1.7371,0,0;;-1.7291,-2.0025,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.5639,9.8941,0;3.7863,6.071,0;1.2083,9.1295,0;3.1418,6.8357,0;1.8528,8.3649,0;2.4973,7.6003,0;-1.7277,-3.0025,0;-.8653,-.5013,0;-.8638,-1.5013,0;-2.5959,-1.5038,0;5.4152,5.4823,0;-.7277,-3.0011,0;4.0908,4.366,0;-1.7214,-7.2629,0;-5.9881,-3.0088,0;-.4224,-6.5142,0;-3.0227,-6.518,0;-5.2393,-4.3078,0;-5.2431,-1.7075,0;-.4235,-5.0096,0;-3.026,-5.0134,0;-3.7347,-4.3067,0;-3.7385,-1.7042,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.9462,10.2164,0;.1815,9.5719,0;.2416,10.2764,0;3.404,5.7488,0;4.1686,6.3933,0;.826,8.8073,0;1.5906,9.4517,0;3.5241,7.1579,0;2.7595,6.5134,0;1.4705,8.0426,0;2.2351,8.6871,0;2.8796,7.9225,0;2.115,7.278,0;-.4305,-1.7506,0;-.477,-3.4337,0;

Duplicates DB13947

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13947.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13947.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13947.sdf

Formula	C₄₀H₅₂N₂O₄
MW	624.86
InChIKey	PTVXYACXDYZNID-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	9.96
logP	8.6306
PSA	87.99
MR	185.251
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.04857
PM7_Total_Energy_ev	-7169.33874
PM7_Electronic_Energy_ev	-78478.55959
PM7_Dipole_Debye	4.24466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	656.39
PM7_COSMO_Volue_cubic_ang	798.75
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-4.391
PM7_Electronigativity_ev	4.391
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	2.290434901401758
OPENEYE_Name	[(3~{Z},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-3-[(2-hydroxy-2,2-diphenyl-acetyl)hydrazono]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)NN=C3C=C4CCC5C(C4(CC3)C)CCC6(C5CCC6OC(=O)CCCCCC)C)O
Canonical_SMILES	CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C/C(=NNC(=O)C(c3ccccc3)(c3ccccc3)O)/CC[C@]12C
InChI	1/C40H52N2O4/c1-4-5-6-13-18-36(43)46-35-22-21-33-32-20-19-30-27-31(23-25-38(30,2)34(32)24-26-39(33,35)3)41-42-37(44)40(45,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h7-12,14-17,27,32-35,45H,4-6,13,18-26H2,1-3H3,(H,42,44)/f/h42H
InChI_3D	1S/C40H52N2O4/c1-4-5-6-13-18-36(43)46-35-22-21-33-32-20-19-30-27-31(23-25-38(30,2)34(32)24-26-39(33,35)3)41-42-37(44)40(45,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h7-12,14-17,27,32-35,45H,4-6,13,18-26H2,1-3H3,(H,42,44)/b41-31-/t32-,33-,34-,35-,38-,39-/m0/s1
AuxInfo	1/1/N:34,32,33,36,38,39,1,2,3,4,5,6,37,7,8,9,10,35,18,20,22,24,19,23,21,25,13,11,12,14,15,26,28,27,29,17,16,30,31,40,41,42,44,43,45,46/E:(7,8)(9,10,11,12)(14,15,16,17)(28,29)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;;s14;s15;s18;s19;;;s22;s23;s20;s23s26;s22s26;s24;s14s21s27;s25s28s29;s30;s31;;s17;s34;s35;s36;s37s38;s11s12s16;w15;s16s41;d16;d17;s40;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s42;s45;/rC:-1.7222,-6.7629,0;-5.4881,-3.008,0;-.8554,-6.2642,0;-2.5904,-6.2667,0;-4.9893,-3.8748,0;-4.9918,-2.1398,0;-.8569,-5.259,0;-2.5919,-5.2615,0;-3.9841,-3.8733,0;-3.9866,-2.1383,0;-1.7251,-4.7525,0;-3.4777,-3.0051,0;.8679,-.4977,0;1.7371,0,0;;-1.7291,-2.0025,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.5639,9.8941,0;3.7863,6.071,0;1.2083,9.1295,0;3.1418,6.8357,0;1.8528,8.3649,0;2.4973,7.6003,0;-1.7277,-3.0025,0;-.8653,-.5013,0;-.8638,-1.5013,0;-2.5959,-1.5038,0;5.4152,5.4823,0;-.7277,-3.0011,0;4.0908,4.366,0;-1.7214,-7.2629,0;-5.9881,-3.0088,0;-.4224,-6.5142,0;-3.0227,-6.518,0;-5.2393,-4.3078,0;-5.2431,-1.7075,0;-.4235,-5.0096,0;-3.026,-5.0134,0;-3.7347,-4.3067,0;-3.7385,-1.7042,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.9462,10.2164,0;.1815,9.5719,0;.2416,10.2764,0;3.404,5.7488,0;4.1686,6.3933,0;.826,8.8073,0;1.5906,9.4517,0;3.5241,7.1579,0;2.7595,6.5134,0;1.4705,8.0426,0;2.2351,8.6871,0;2.8796,7.9225,0;2.115,7.278,0;-.4305,-1.7506,0;-.477,-3.4337,0;
Duplicates	DB13947
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13947.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13947.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13947.sdf