CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00769_p7 (867)

Formula C₂₇H₄₂NO₆

MW 476.63

InChIKey FWFVLWGEFDIZMJ-AENZZQDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 1.2572

PSA 105.34

MR 130.653

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.10238

PM7_Total_Energy_ev -5835.94259

PM7_Electronic_Energy_ev -59699.38512

PM7_Dipole_Debye 30.81863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.05

PM7_LUMO_Energy_ev -4.134

PM7_COSMO_Area_square_ang 457.06

PM7_COSMO_Volue_cubic_ang 605.31

PM7_Electron_Affinity_ev 4.134

PM7_Ionization_Energy_ev 11.05

PM7_Energy_Gap_ev 6.916

PM7_Global_Hardness_ev 3.458

PM7_Global_Softness_ev 0.2891844997108155

PM7_Chemical_Potential_ev -7.592

PM7_Electronigativity_ev 7.592

PM7_Back_Donation_Energy_ev -0.8645

PM7_Electrophilicity_ev 8.334075187969924

OPENEYE_Name [2-[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-ethoxy]-2-oxo-ethyl]-diethyl-ammonium

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)C[NH+](CC)CC)O

Canonical_SMILES CC[NH+](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/p+1/fC27H42NO6/h28H/q+1

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/p+1/t19-,20-,21-,24+,25-,26-,27-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;8.9593,4.7801,0;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;11.2793,6.398,0;10.5772,2.4601,0;7.3306,4.1908,0;9.9438,4.6046,0;11.1038,5.4136,0;10.7527,3.4446,0;10.9283,4.4291,0;-.8653,-.5013,0;6.0059,5.3067,0;8.6191,5.7205,0;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;10.7871,6.4858,0;11.7715,6.3103,0;11.3671,6.8903,0;11.0695,2.3724,0;10.085,2.5479,0;10.4895,1.9679,0;7.2428,3.6986,0;7.4184,4.6831,0;10.0315,5.0969,0;9.856,4.1124,0;11.596,5.3258,0;10.6115,5.5013,0;10.2605,3.5324,0;11.245,3.3569,0;1.5057,4.2509,0;4.2608,4.8362,0;11.4205,4.3413,0;

Duplicates DB00769_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p7.sdf

Formula	C₂₇H₄₂NO₆
MW	476.63
InChIKey	FWFVLWGEFDIZMJ-AENZZQDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	1.2572
PSA	105.34
MR	130.653
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.10238
PM7_Total_Energy_ev	-5835.94259
PM7_Electronic_Energy_ev	-59699.38512
PM7_Dipole_Debye	30.81863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.05
PM7_LUMO_Energy_ev	-4.134
PM7_COSMO_Area_square_ang	457.06
PM7_COSMO_Volue_cubic_ang	605.31
PM7_Electron_Affinity_ev	4.134
PM7_Ionization_Energy_ev	11.05
PM7_Energy_Gap_ev	6.916
PM7_Global_Hardness_ev	3.458
PM7_Global_Softness_ev	0.2891844997108155
PM7_Chemical_Potential_ev	-7.592
PM7_Electronigativity_ev	7.592
PM7_Back_Donation_Energy_ev	-0.8645
PM7_Electrophilicity_ev	8.334075187969924
OPENEYE_Name	[2-[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-ethoxy]-2-oxo-ethyl]-diethyl-ammonium
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)C[NH+](CC)CC)O
Canonical_SMILES	CC[NH+](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/p+1/fC27H42NO6/h28H/q+1
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/p+1/t19-,20-,21-,24+,25-,26-,27-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;8.9593,4.7801,0;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;11.2793,6.398,0;10.5772,2.4601,0;7.3306,4.1908,0;9.9438,4.6046,0;11.1038,5.4136,0;10.7527,3.4446,0;10.9283,4.4291,0;-.8653,-.5013,0;6.0059,5.3067,0;8.6191,5.7205,0;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;10.7871,6.4858,0;11.7715,6.3103,0;11.3671,6.8903,0;11.0695,2.3724,0;10.085,2.5479,0;10.4895,1.9679,0;7.2428,3.6986,0;7.4184,4.6831,0;10.0315,5.0969,0;9.856,4.1124,0;11.596,5.3258,0;10.6115,5.5013,0;10.2605,3.5324,0;11.245,3.3569,0;1.5057,4.2509,0;4.2608,4.8362,0;11.4205,4.3413,0;
Duplicates	DB00769_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00769_p7.sdf