CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34899_s0_p0 (11333)

Formula C₂₅H₄₀ClNO₃

MW 438.05

InChIKey NZFNABGZEQPYBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.0627

PSA 49.77

MR 125.253

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.61931

PM7_Total_Energy_ev -4950.79911

PM7_Electronic_Energy_ev -50301.01906

PM7_Dipole_Debye 2.88685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 419.91

PM7_COSMO_Volue_cubic_ang 553.85

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.291242634730539

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-morpholino-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)N5CCOCC5)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)N1CCOCC1

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

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/t16-,17+,18+,19+,20+,21+,22+,24-,25+/m1/s1

AuxInfo 1/0/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)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.3268,-9.0851,0;.4501,-8.5109,0;1.4443,-8.3322,0;2.8058,-4.5466,0;2.4653,-5.4922,0;-.1671,-5.0697,0;-.5092,-6.0222,0;2.4998,-2.838,0;.5199,-3.1911,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.2071,-7.7402,0;2.1625,-3.7811,0;1.4763,-5.6697,0;1.1359,-6.6159,0;.8254,-4.8973,0;.8675,-2.2475,0;1.8575,-2.0709,0;.1418,-6.7946,0;1.1723,-3.9563,0;.7841,-7.561,0;1.5103,-3.0152,0;-2.3123,-8.9153,0;.8675,-.4975,0;-.9812,-10.0235,0;.8675,1.5129,0;3.373,-1.1959,0;-3.2977,-8.7454,0;.0187,-8.7636,0;.6234,-8.9799,0;1.5327,-8.8244,0;1.9364,-8.2438,0;3.2394,-4.7955,0;3.1265,-4.1631,0;2.4669,-5.9922,0;2.958,-5.5774,0;-.1669,-4.5697,0;-.6596,-4.9838,0;-.9431,-5.7737,0;-.8295,-6.4061,0;2.9337,-3.0865,0;2.8208,-2.4546,0;.0869,-2.9411,0;.2,-3.5754,0;-.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;-.6401,-7.4901,0;1.9918,-4.251,0;.9842,-5.7579,0;1.6341,-6.6578,0;1.3179,-4.8109,0;.3753,-2.1597,0;1.686,-1.6013,0;.4009,-7.8821,0;1.1673,-7.2398,0;1.1053,-7.9442,0;1.0397,-2.8462,0;1.9809,-3.1842,0;1.6793,-2.5446,0;-2.3972,-9.408,0;-2.2274,-8.4225,0;3.806,-1.4459,0;

Duplicates ChEBI34899_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p0.sdf

Formula	C₂₅H₄₀ClNO₃
MW	438.05
InChIKey	NZFNABGZEQPYBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.0627
PSA	49.77
MR	125.253
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.61931
PM7_Total_Energy_ev	-4950.79911
PM7_Electronic_Energy_ev	-50301.01906
PM7_Dipole_Debye	2.88685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	419.91
PM7_COSMO_Volue_cubic_ang	553.85
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.291242634730539
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-morpholino-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)N5CCOCC5)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)N1CCOCC1
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
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/t16-,17+,18+,19+,20+,21+,22+,24-,25+/m1/s1
AuxInfo	1/0/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)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.3268,-9.0851,0;.4501,-8.5109,0;1.4443,-8.3322,0;2.8058,-4.5466,0;2.4653,-5.4922,0;-.1671,-5.0697,0;-.5092,-6.0222,0;2.4998,-2.838,0;.5199,-3.1911,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.2071,-7.7402,0;2.1625,-3.7811,0;1.4763,-5.6697,0;1.1359,-6.6159,0;.8254,-4.8973,0;.8675,-2.2475,0;1.8575,-2.0709,0;.1418,-6.7946,0;1.1723,-3.9563,0;.7841,-7.561,0;1.5103,-3.0152,0;-2.3123,-8.9153,0;.8675,-.4975,0;-.9812,-10.0235,0;.8675,1.5129,0;3.373,-1.1959,0;-3.2977,-8.7454,0;.0187,-8.7636,0;.6234,-8.9799,0;1.5327,-8.8244,0;1.9364,-8.2438,0;3.2394,-4.7955,0;3.1265,-4.1631,0;2.4669,-5.9922,0;2.958,-5.5774,0;-.1669,-4.5697,0;-.6596,-4.9838,0;-.9431,-5.7737,0;-.8295,-6.4061,0;2.9337,-3.0865,0;2.8208,-2.4546,0;.0869,-2.9411,0;.2,-3.5754,0;-.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;-.6401,-7.4901,0;1.9918,-4.251,0;.9842,-5.7579,0;1.6341,-6.6578,0;1.3179,-4.8109,0;.3753,-2.1597,0;1.686,-1.6013,0;.4009,-7.8821,0;1.1673,-7.2398,0;1.1053,-7.9442,0;1.0397,-2.8462,0;1.9809,-3.1842,0;1.6793,-2.5446,0;-2.3972,-9.408,0;-2.2274,-8.4225,0;3.806,-1.4459,0;
Duplicates	ChEBI34899_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34899_s0_p0.sdf