CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187362_p0 (101792)

Formula C₃₂H₅₅N₂O₃

MW 515.8

InChIKey KHTHYBVBGJQSIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.08

logP 5.2918

PSA 49.77

MR 159.86

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.18655

PM7_Total_Energy_ev -5926.73609

PM7_Electronic_Energy_ev -69310.00496

PM7_Dipole_Debye 20.26247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.989

PM7_LUMO_Energy_ev -3.385

PM7_COSMO_Area_square_ang 505.26

PM7_COSMO_Volue_cubic_ang 688.06

PM7_Electron_Affinity_ev 3.385

PM7_Ionization_Energy_ev 9.989

PM7_Energy_Gap_ev 6.604

PM7_Global_Hardness_ev 3.302

PM7_Global_Softness_ev 0.30284675953967294

PM7_Chemical_Potential_ev -6.687

PM7_Electronigativity_ev 6.687

PM7_Back_Donation_Energy_ev -0.8255

PM7_Electrophilicity_ev 6.771043155663234

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

SMILES C(=O)(C)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCCCC5)C)C)[N+]6(CCCCC6)C

Canonical_SMILES CC(=O)O[C@H]1[C@H](C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](N1CCCCC1)[C@H](C2)O)[N+]1(C)CCCCC1

InChI 1/C32H55N2O3/c1-22(35)37-30-28(34(4)17-9-6-10-18-34)20-26-24-12-11-23-19-29(36)27(33-15-7-5-8-16-33)21-32(23,3)25(24)13-14-31(26,30)2/h23-30,36H,5-21H2,1-4H3/q+1

InChI_3D 1S/C32H55N2O3/c1-22(35)37-30-28(34(4)17-9-6-10-18-34)20-26-24-12-11-23-19-29(36)27(33-15-7-5-8-16-33)21-32(23,3)25(24)13-14-31(26,30)2/h23-30,36H,5-21H2,1-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

AuxInfo 1/0/N:29,30,31,32,2,3,4,5,6,7,8,9,10,11,15,16,17,18,13,12,14,1,19,20,21,22,23,24,25,26,27,28,33,34,35,36,37/E:(7,8)(9,10)(15,16)(17,18)/CRV:34+1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;s8;;s10;;;;s4;s5;s6;s7;s8s13;s9;s10s20;s12s20;s14;s12;s13s23;s24;s11s22s26;s14s19s21;s1;s27;s28;;s15s16s23;s17s18s24s32;d1;s25;s1s26;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;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;/rC:-3.4561,8.8775,0;;-2.5991,12.8033,0;-.8675,.4975,0;.8675,.4975,0;-1.6152,12.6243,0;-3.2505,12.0445,0;1.9383,6.0595,0;1.5978,7.0051,0;-1.0346,6.5826,0;-1.3767,7.5351,0;.5768,9.8451,0;1.6323,4.3509,0;-.3476,4.704,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2793,11.6768,0;-2.9146,11.0971,0;1.295,5.294,0;.6088,7.1826,0;-.0421,6.4102,0;.2684,8.1288,0;0,3.7604,0;-.4174,10.0238,0;.99,3.5838,0;-1.0746,9.2531,0;-.7257,8.3075,0;.3048,5.4692,0;-4.322,8.3772,0;-.0834,9.0739,0;.6428,4.5281,0;-2.279,9.9723,0;0,2.0104,0;-1.9273,10.9085,0;-3.4563,9.8775,0;2.5055,2.7088,0;-2.5899,8.3777,0;.321,-.3833,0;-.321,-.3833,0;-3.0297,13.0573,0;-2.4246,13.2719,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.612,13.1243,0;-1.1222,12.7074,0;-3.6858,11.7986,0;-3.5679,12.4308,0;2.3719,6.3084,0;2.259,5.676,0;1.5994,7.5051,0;2.0905,7.0903,0;-1.0344,6.0826,0;-1.5271,6.4967,0;-1.8106,7.2866,0;-1.697,7.919,0;.6652,10.3373,0;1.0689,9.7567,0;2.0662,4.5994,0;1.9533,3.9675,0;-.7806,4.454,0;-.6675,5.0883,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.8447,11.9241,0;-.9596,11.2924,0;-2.9207,10.5971,0;-3.4079,11.0154,0;1.1243,5.7639,0;.1167,7.2708,0;.4504,6.3238,0;.7666,8.1707,0;-.4922,3.6726,0;-.2441,10.4928,0;.8185,3.1142,0;-1.3945,9.6374,0;-4.0719,7.9443,0;-4.5721,8.8102,0;-4.7549,8.1271,0;-.4666,9.395,0;.2998,8.7527,0;.2378,9.4571,0;.1722,4.3591,0;1.1134,4.6971,0;.8118,4.0575,0;-1.811,9.7965,0;-2.7471,10.1482,0;-2.4549,9.5043,0;2.9385,2.9588,0;

Duplicates ChEBI187362_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p0.sdf

Formula	C₃₂H₅₅N₂O₃
MW	515.8
InChIKey	KHTHYBVBGJQSIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.08
logP	5.2918
PSA	49.77
MR	159.86
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.18655
PM7_Total_Energy_ev	-5926.73609
PM7_Electronic_Energy_ev	-69310.00496
PM7_Dipole_Debye	20.26247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.989
PM7_LUMO_Energy_ev	-3.385
PM7_COSMO_Area_square_ang	505.26
PM7_COSMO_Volue_cubic_ang	688.06
PM7_Electron_Affinity_ev	3.385
PM7_Ionization_Energy_ev	9.989
PM7_Energy_Gap_ev	6.604
PM7_Global_Hardness_ev	3.302
PM7_Global_Softness_ev	0.30284675953967294
PM7_Chemical_Potential_ev	-6.687
PM7_Electronigativity_ev	6.687
PM7_Back_Donation_Energy_ev	-0.8255
PM7_Electrophilicity_ev	6.771043155663234
OPENEYE_Name	[(2~{S},3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-3-hydroxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate
SMILES	C(=O)(C)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCCCC5)C)C)[N+]6(CCCCC6)C
Canonical_SMILES	CC(=O)O[C@H]1[C@H](C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](N1CCCCC1)[C@H](C2)O)[N+]1(C)CCCCC1
InChI	1/C32H55N2O3/c1-22(35)37-30-28(34(4)17-9-6-10-18-34)20-26-24-12-11-23-19-29(36)27(33-15-7-5-8-16-33)21-32(23,3)25(24)13-14-31(26,30)2/h23-30,36H,5-21H2,1-4H3/q+1
InChI_3D	1S/C32H55N2O3/c1-22(35)37-30-28(34(4)17-9-6-10-18-34)20-26-24-12-11-23-19-29(36)27(33-15-7-5-8-16-33)21-32(23,3)25(24)13-14-31(26,30)2/h23-30,36H,5-21H2,1-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
AuxInfo	1/0/N:29,30,31,32,2,3,4,5,6,7,8,9,10,11,15,16,17,18,13,12,14,1,19,20,21,22,23,24,25,26,27,28,33,34,35,36,37/E:(7,8)(9,10)(15,16)(17,18)/CRV:34+1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;s8;;s10;;;;s4;s5;s6;s7;s8s13;s9;s10s20;s12s20;s14;s12;s13s23;s24;s11s22s26;s14s19s21;s1;s27;s28;;s15s16s23;s17s18s24s32;d1;s25;s1s26;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;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;/rC:-3.4561,8.8775,0;;-2.5991,12.8033,0;-.8675,.4975,0;.8675,.4975,0;-1.6152,12.6243,0;-3.2505,12.0445,0;1.9383,6.0595,0;1.5978,7.0051,0;-1.0346,6.5826,0;-1.3767,7.5351,0;.5768,9.8451,0;1.6323,4.3509,0;-.3476,4.704,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2793,11.6768,0;-2.9146,11.0971,0;1.295,5.294,0;.6088,7.1826,0;-.0421,6.4102,0;.2684,8.1288,0;0,3.7604,0;-.4174,10.0238,0;.99,3.5838,0;-1.0746,9.2531,0;-.7257,8.3075,0;.3048,5.4692,0;-4.322,8.3772,0;-.0834,9.0739,0;.6428,4.5281,0;-2.279,9.9723,0;0,2.0104,0;-1.9273,10.9085,0;-3.4563,9.8775,0;2.5055,2.7088,0;-2.5899,8.3777,0;.321,-.3833,0;-.321,-.3833,0;-3.0297,13.0573,0;-2.4246,13.2719,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.612,13.1243,0;-1.1222,12.7074,0;-3.6858,11.7986,0;-3.5679,12.4308,0;2.3719,6.3084,0;2.259,5.676,0;1.5994,7.5051,0;2.0905,7.0903,0;-1.0344,6.0826,0;-1.5271,6.4967,0;-1.8106,7.2866,0;-1.697,7.919,0;.6652,10.3373,0;1.0689,9.7567,0;2.0662,4.5994,0;1.9533,3.9675,0;-.7806,4.454,0;-.6675,5.0883,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.8447,11.9241,0;-.9596,11.2924,0;-2.9207,10.5971,0;-3.4079,11.0154,0;1.1243,5.7639,0;.1167,7.2708,0;.4504,6.3238,0;.7666,8.1707,0;-.4922,3.6726,0;-.2441,10.4928,0;.8185,3.1142,0;-1.3945,9.6374,0;-4.0719,7.9443,0;-4.5721,8.8102,0;-4.7549,8.1271,0;-.4666,9.395,0;.2998,8.7527,0;.2378,9.4571,0;.1722,4.3591,0;1.1134,4.6971,0;.8118,4.0575,0;-1.811,9.7965,0;-2.7471,10.1482,0;-2.4549,9.5043,0;2.9385,2.9588,0;
Duplicates	ChEBI187362_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p0.sdf