CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00769_p0 (866)

Formula C₂₇H₄₁NO₆

MW 475.62

InChIKey FWFVLWGEFDIZMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.6743

PSA 104.14

MR 129.396

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.14458

PM7_Total_Energy_ev -5828.59024

PM7_Electronic_Energy_ev -59331.51171

PM7_Dipole_Debye 7.41439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev 0.08

PM7_COSMO_Area_square_ang 457.26

PM7_COSMO_Volue_cubic_ang 601.37

PM7_Electron_Affinity_ev -0.08

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 2.1957032967032966

OPENEYE_Name [2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2-(diethylamino)acetate

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)CN(CC)CC)O

Canonical_SMILES CCN(CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CC

InChI 1/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3

InChI_3D 1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

AuxInfo 1/0/N:22,23,20,21,26,27,6,8,7,10,9,11,1,12,25,24,2,3,13,14,16,4,5,15,17,19,18,28,29,32,30,31,33,34/E:(1,2)(5,6)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s13;s12s15;s2s9s15;s4s11;s12s14s18;s17;s19;;;s4;s5;s22;s23;s25s26s27;d3;d4;d5;s16;s18;s5s24;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;8.6553,3.075,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;11.3047,.8433,0;11.9127,4.2536,0;7.3306,4.1908,0;9.6398,2.8995,0;10.9645,1.7836,0;11.2685,3.4888,0;10.6243,2.7239,0;-.8653,-.5013,0;6.0059,5.3067,0;8.0111,2.3101,0;1.9981,4.1641,0;4.0908,4.366,0;8.3151,4.0153,0;.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;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;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;10.8346,.6731,0;11.7749,1.0134,0;11.4748,.3731,0;11.5303,4.5757,0;12.2952,3.9315,0;12.2349,4.636,0;7.2428,3.6986,0;7.4184,4.6831,0;9.552,2.4072,0;9.7275,3.3917,0;11.4347,1.9537,0;10.4943,1.6135,0;11.6509,3.1666,0;10.8861,3.8109,0;1.5057,4.2509,0;4.2608,4.8362,0;

Duplicates DB00769_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p0.sdf

Formula	C₂₇H₄₁NO₆
MW	475.62
InChIKey	FWFVLWGEFDIZMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.6743
PSA	104.14
MR	129.396
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.14458
PM7_Total_Energy_ev	-5828.59024
PM7_Electronic_Energy_ev	-59331.51171
PM7_Dipole_Debye	7.41439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	0.08
PM7_COSMO_Area_square_ang	457.26
PM7_COSMO_Volue_cubic_ang	601.37
PM7_Electron_Affinity_ev	-0.08
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	2.1957032967032966
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2-(diethylamino)acetate
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)CN(CC)CC)O
Canonical_SMILES	CCN(CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CC
InChI	1/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3
InChI_3D	1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
AuxInfo	1/0/N:22,23,20,21,26,27,6,8,7,10,9,11,1,12,25,24,2,3,13,14,16,4,5,15,17,19,18,28,29,32,30,31,33,34/E:(1,2)(5,6)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s13;s12s15;s2s9s15;s4s11;s12s14s18;s17;s19;;;s4;s5;s22;s23;s25s26s27;d3;d4;d5;s16;s18;s5s24;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;8.6553,3.075,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;11.3047,.8433,0;11.9127,4.2536,0;7.3306,4.1908,0;9.6398,2.8995,0;10.9645,1.7836,0;11.2685,3.4888,0;10.6243,2.7239,0;-.8653,-.5013,0;6.0059,5.3067,0;8.0111,2.3101,0;1.9981,4.1641,0;4.0908,4.366,0;8.3151,4.0153,0;.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;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;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;10.8346,.6731,0;11.7749,1.0134,0;11.4748,.3731,0;11.5303,4.5757,0;12.2952,3.9315,0;12.2349,4.636,0;7.2428,3.6986,0;7.4184,4.6831,0;9.552,2.4072,0;9.7275,3.3917,0;11.4347,1.9537,0;10.4943,1.6135,0;11.6509,3.1666,0;10.8861,3.8109,0;1.5057,4.2509,0;4.2608,4.8362,0;
Duplicates	DB00769_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p0.sdf