CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34899_s0_p7 (11334)

Formula C₂₅H₄₁ClNO₃

MW 439.06

InChIKey NZFNABGZEQPYBX-BSISLVEUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.2769

PSA 50.97

MR 126.215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.79565

PM7_Total_Energy_ev -4958.33079

PM7_Electronic_Energy_ev -50804.66962

PM7_Dipole_Debye 19.10082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.905

PM7_LUMO_Energy_ev -3.705

PM7_COSMO_Area_square_ang 419

PM7_COSMO_Volue_cubic_ang 554.82

PM7_Electron_Affinity_ev 3.705

PM7_Ionization_Energy_ev 11.905

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -7.805

PM7_Electronigativity_ev 7.805

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 7.429027439024391

OPENEYE_Name 2-chloro-1-[(2~{S},3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2-morpholin-4-ium-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone

SMILES C(=O)(C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)[NH+]5CCOCC5)C)C)CCl

Canonical_SMILES ClCC(=O)[C@@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)C[C@@H]([C@H](C2)O)[NH+]1CCOCC1

InChI 1/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/p+1/fC25H41ClNO3/h27H/q+1

InChI_3D 1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/p+1/t16-,17+,18+,19+,20+,21+,22+,24-,25+/m1/s1

AuxInfo 1/1/N:23,24,4,5,3,2,6,7,10,11,12,13,8,9,25,15,16,17,18,14,19,20,1,21,22,30,26,29,27,28/E:(9,10)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;;;s10;s11;s1s2;s4s8;s5;s3s16;s6s16;s9;s8s19;s7s14s17;s9s15s18;s21;s22;s1;s10s11s19;d1;s12s13;s20;s25;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s29;s26;/rC:8.0634,-5.6725,0;6.3325,-6.3731,0;5.4556,-6.8745,0;1.9812,-4.8463,0;2.8493,-5.3526,0;4.5962,-3.3386,0;5.4701,-3.8491,0;1.1187,-3.3399,0;2.8634,-2.3394,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.3415,-5.3603,0;1.9829,-3.8463,0;3.7215,-4.8537,0;4.5901,-5.3606,0;3.7246,-3.8436,0;1.9911,-1.8392,0;1.1187,-2.3394,0;5.4669,-4.8593,0;2.8546,-3.3449,0;5.4665,-5.8593,0;1.9912,-2.8404,0;8.7099,-4.9095,0;.8675,-.4975,0;8.4009,-6.6138,0;.8675,1.5129,0;-.605,-2.6416,0;9.3564,-4.1466,0;6.8255,-6.2899,0;6.5007,-6.8439,0;5.7037,-7.3085,0;5.0215,-7.1226,0;1.8085,-5.3155,0;1.489,-4.7582,0;3.1691,-5.737,0;2.5263,-5.7342,0;4.2751,-2.9554,0;4.9187,-2.9565,0;5.6432,-3.3801,0;5.9622,-3.9378,0;.9457,-3.809,0;.6265,-3.252,0;3.0349,-1.8697,0;3.3554,-2.4286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;6.5129,-4.8906,0;2.4155,-4.097,0;4.1555,-4.6054,0;4.235,-5.7126,0;3.2916,-4.0936,0;2.3121,-1.4558,0;.9486,-1.8692,0;5.9665,-5.8595,0;4.9665,-5.8591,0;5.4663,-6.3593,0;1.7389,-3.2721,0;2.2434,-2.4087,0;1.5595,-2.5882,0;9.0914,-5.2328,0;8.3285,-4.5863,0;-.926,-2.2583,0;.5465,-.8808,0;

Duplicates ChEBI34899_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p7.sdf

Formula	C₂₅H₄₁ClNO₃
MW	439.06
InChIKey	NZFNABGZEQPYBX-BSISLVEUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.2769
PSA	50.97
MR	126.215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.79565
PM7_Total_Energy_ev	-4958.33079
PM7_Electronic_Energy_ev	-50804.66962
PM7_Dipole_Debye	19.10082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.905
PM7_LUMO_Energy_ev	-3.705
PM7_COSMO_Area_square_ang	419
PM7_COSMO_Volue_cubic_ang	554.82
PM7_Electron_Affinity_ev	3.705
PM7_Ionization_Energy_ev	11.905
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-7.805
PM7_Electronigativity_ev	7.805
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	7.429027439024391
OPENEYE_Name	2-chloro-1-[(2~{S},3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2-morpholin-4-ium-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C(=O)(C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)[NH+]5CCOCC5)C)C)CCl
Canonical_SMILES	ClCC(=O)[C@@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)C[C@@H]([C@H](C2)O)[NH+]1CCOCC1
InChI	1/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/p+1/fC25H41ClNO3/h27H/q+1
InChI_3D	1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/p+1/t16-,17+,18+,19+,20+,21+,22+,24-,25+/m1/s1
AuxInfo	1/1/N:23,24,4,5,3,2,6,7,10,11,12,13,8,9,25,15,16,17,18,14,19,20,1,21,22,30,26,29,27,28/E:(9,10)(11,12)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;;;s10;s11;s1s2;s4s8;s5;s3s16;s6s16;s9;s8s19;s7s14s17;s9s15s18;s21;s22;s1;s10s11s19;d1;s12s13;s20;s25;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s29;s26;/rC:8.0634,-5.6725,0;6.3325,-6.3731,0;5.4556,-6.8745,0;1.9812,-4.8463,0;2.8493,-5.3526,0;4.5962,-3.3386,0;5.4701,-3.8491,0;1.1187,-3.3399,0;2.8634,-2.3394,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.3415,-5.3603,0;1.9829,-3.8463,0;3.7215,-4.8537,0;4.5901,-5.3606,0;3.7246,-3.8436,0;1.9911,-1.8392,0;1.1187,-2.3394,0;5.4669,-4.8593,0;2.8546,-3.3449,0;5.4665,-5.8593,0;1.9912,-2.8404,0;8.7099,-4.9095,0;.8675,-.4975,0;8.4009,-6.6138,0;.8675,1.5129,0;-.605,-2.6416,0;9.3564,-4.1466,0;6.8255,-6.2899,0;6.5007,-6.8439,0;5.7037,-7.3085,0;5.0215,-7.1226,0;1.8085,-5.3155,0;1.489,-4.7582,0;3.1691,-5.737,0;2.5263,-5.7342,0;4.2751,-2.9554,0;4.9187,-2.9565,0;5.6432,-3.3801,0;5.9622,-3.9378,0;.9457,-3.809,0;.6265,-3.252,0;3.0349,-1.8697,0;3.3554,-2.4286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;6.5129,-4.8906,0;2.4155,-4.097,0;4.1555,-4.6054,0;4.235,-5.7126,0;3.2916,-4.0936,0;2.3121,-1.4558,0;.9486,-1.8692,0;5.9665,-5.8595,0;4.9665,-5.8591,0;5.4663,-6.3593,0;1.7389,-3.2721,0;2.2434,-2.4087,0;1.5595,-2.5882,0;9.0914,-5.2328,0;8.3285,-4.5863,0;-.926,-2.2583,0;.5465,-.8808,0;
Duplicates	ChEBI34899_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p7.sdf