CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31562_m1 (9553)

Formula C₂₃H₃₀Cl₂NO₆P

MW 518.37

InChIKey ADFOJJHRTBFFOF-COCXEPDBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.11

logP 5.299

PSA 106.11

MR 128.711

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.92442

PM7_Total_Energy_ev -5900.77744

PM7_Electronic_Energy_ev -51040.73086

PM7_Dipole_Debye 70.35576

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.225

PM7_LUMO_Energy_ev 2.227

PM7_COSMO_Area_square_ang 484.49

PM7_COSMO_Volue_cubic_ang 583.15

PM7_Electron_Affinity_ev -2.227

PM7_Ionization_Energy_ev -0.225

PM7_Energy_Gap_ev 2.002

PM7_Global_Hardness_ev 1.001

PM7_Global_Softness_ev 0.999000999000999

PM7_Chemical_Potential_ev 1.226

PM7_Electronigativity_ev -1.226

PM7_Back_Donation_Energy_ev -0.25025

PM7_Electrophilicity_ev 0.7507872127872128

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S},17~{S})-3-[bis(2-chloroethyl)carbamoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OP(=O)([O-])[O-])C)OC(=O)N(CCCl)CCCl

Canonical_SMILES ClCCN(C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OP(=O)(O)O)C)CCCl

InChI 1/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/p-2/fC23H30Cl2NO6P/q-2

InChI_3D 1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1

AuxInfo 1/1/N:19,8,2,9,1,11,12,10,13,22,23,20,21,3,5,6,4,14,15,16,17,7,18,32,33,24,27,25,26,28,29,30,31/E:(10,11)(12,13)(24,25)(28,29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNO-O-OOOOPClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s9s14;s11s15;s12;s13s16s17;s18;;;s20;s21;s7s20s21;;;d7;;s6s7;s17;s25s26d28s30;s22;s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;-1.732,-.0025,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-3.4641,-.0051,0;-2.5959,-1.5038,0;-4.3309,.4937,0;-2.5944,-2.5038,0;-2.5973,-.5038,0;7.6346,5.896,0;7.7552,4.4869,0;-1.7335,.9975,0;6.2255,5.7754,0;-.8653,-.5013,0;6.3461,4.3663,0;6.9904,5.1312,0;-5.1976,.9924,0;-2.593,-3.5038,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-3.7135,-.4384,0;-3.2147,.4283,0;-2.0959,-1.5031,0;-3.0959,-1.5045,0;-4.5802,.0603,0;-4.0815,.927,0;-3.0944,-2.5045,0;-2.0944,-2.5031,0;

Duplicates ChEBI31562_m1;ChEBI68644

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31562_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31562_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31562_m1.sdf

Formula	C₂₃H₃₀Cl₂NO₆P
MW	518.37
InChIKey	ADFOJJHRTBFFOF-COCXEPDBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.11
logP	5.299
PSA	106.11
MR	128.711
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.92442
PM7_Total_Energy_ev	-5900.77744
PM7_Electronic_Energy_ev	-51040.73086
PM7_Dipole_Debye	70.35576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.225
PM7_LUMO_Energy_ev	2.227
PM7_COSMO_Area_square_ang	484.49
PM7_COSMO_Volue_cubic_ang	583.15
PM7_Electron_Affinity_ev	-2.227
PM7_Ionization_Energy_ev	-0.225
PM7_Energy_Gap_ev	2.002
PM7_Global_Hardness_ev	1.001
PM7_Global_Softness_ev	0.999000999000999
PM7_Chemical_Potential_ev	1.226
PM7_Electronigativity_ev	-1.226
PM7_Back_Donation_Energy_ev	-0.25025
PM7_Electrophilicity_ev	0.7507872127872128
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},17~{S})-3-[bis(2-chloroethyl)carbamoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OP(=O)([O-])[O-])C)OC(=O)N(CCCl)CCCl
Canonical_SMILES	ClCCN(C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OP(=O)(O)O)C)CCCl
InChI	1/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/p-2/fC23H30Cl2NO6P/q-2
InChI_3D	1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
AuxInfo	1/1/N:19,8,2,9,1,11,12,10,13,22,23,20,21,3,5,6,4,14,15,16,17,7,18,32,33,24,27,25,26,28,29,30,31/E:(10,11)(12,13)(24,25)(28,29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNO-O-OOOOPClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;;s11;s10;s4s10;s9s14;s11s15;s12;s13s16s17;s18;;;s20;s21;s7s20s21;;;d7;;s6s7;s17;s25s26d28s30;s22;s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;-1.732,-.0025,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-3.4641,-.0051,0;-2.5959,-1.5038,0;-4.3309,.4937,0;-2.5944,-2.5038,0;-2.5973,-.5038,0;7.6346,5.896,0;7.7552,4.4869,0;-1.7335,.9975,0;6.2255,5.7754,0;-.8653,-.5013,0;6.3461,4.3663,0;6.9904,5.1312,0;-5.1976,.9924,0;-2.593,-3.5038,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-3.7135,-.4384,0;-3.2147,.4283,0;-2.0959,-1.5031,0;-3.0959,-1.5045,0;-4.5802,.0603,0;-4.0815,.927,0;-3.0944,-2.5045,0;-2.0944,-2.5031,0;
Duplicates	ChEBI31562_m1;ChEBI68644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31562_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31562_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31562_m1.sdf