CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187362_p7 (101793)

Formula C₃₂H₅₆N₂O₃

MW 516.81

InChIKey KHTHYBVBGJQSIO-KWRSOHMDNA-O

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 93

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.08

logP 5.506

PSA 50.97

MR 160.823

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.45371

PM7_Total_Energy_ev -5932.96349

PM7_Electronic_Energy_ev -69665.85719

PM7_Dipole_Debye 5.83108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.052

PM7_LUMO_Energy_ev -4.945

PM7_COSMO_Area_square_ang 508.37

PM7_COSMO_Volue_cubic_ang 690.12

PM7_Electron_Affinity_ev 4.945

PM7_Ionization_Energy_ev 15.052

PM7_Energy_Gap_ev 10.107

PM7_Global_Hardness_ev 5.0535

PM7_Global_Softness_ev 0.19788265558523796

PM7_Chemical_Potential_ev -9.9985

PM7_Electronigativity_ev 9.9985

PM7_Back_Donation_Energy_ev -1.263375

PM7_Electrophilicity_ev 9.891164762046106

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-piperidin-1-ium-1-yl-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)[NH+]5CCCCC5)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]([NH+]1CCCCC1)[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/p+1/fC32H56N2O3/h33H/q+2

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/p+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:34+1/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-7.0675,5.0355,0;;-8.9415,8.59,0;-.8675,.4975,0;.8675,.4975,0;-8.0737,9.087,0;-8.9508,7.59,0;-1.1265,6.3559,0;-1.9961,6.8597,0;-3.737,4.8405,0;-4.6124,5.3485,0;-4.6068,8.3739,0;-.2596,4.852,0;-2.0013,3.8464,0;-.8675,1.5027,0;.8675,1.5027,0;-7.2064,8.5788,0;-8.0835,7.0819,0;-1.1252,5.3559,0;-2.8668,6.3582,0;-2.8669,5.3481,0;-3.7368,6.8626,0;-1.1275,3.3488,0;-5.4822,7.8699,0;-.2566,3.8516,0;-5.4883,6.8571,0;-4.6122,6.3587,0;-1.9954,4.852,0;-7.4075,4.095,0;-4.6147,7.3587,0;-1.1305,4.35,0;-6.8728,6.6312,0;0,2.0104,0;-7.2069,7.5737,0;-7.712,5.8001,0;1.4662,4.1588,0;-6.0831,5.2113,0;.321,-.3833,0;-.321,-.3833,0;-9.4345,8.5068,0;-9.11,9.0608,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-8.3934,9.4715,0;-7.7502,9.4683,0;-9.1253,7.1215,0;-9.4425,7.681,0;-.9552,6.8256,0;-.634,6.2692,0;-2.317,7.2431,0;-1.6742,7.2423,0;-3.4148,4.4582,0;-4.0584,4.4575,0;-4.7841,4.8789,0;-5.1047,5.4358,0;-4.8562,8.8072,0;-4.1734,8.6233,0;-.0879,5.3217,0;.2329,4.7656,0;-2.1714,3.3762,0;-2.4936,3.9342,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.0333,9.0479,0;-6.7142,8.4908,0;-7.7661,6.6955,0;-8.4081,6.7015,0;-1.5585,5.6054,0;-3.3,6.1086,0;-2.4347,5.5994,0;-3.3827,7.2156,0;-1.4474,2.9645,0;-5.6518,8.3403,0;-.0852,3.3819,0;-5.9805,6.9449,0;-7.8777,4.265,0;-6.9372,3.925,0;-7.5774,3.6248,0;-5.1147,7.3574,0;-4.1147,7.3599,0;-4.616,7.8587,0;-.8796,4.7825,0;-1.3815,3.9176,0;-.6981,4.099,0;-6.4015,6.7982,0;-7.344,6.4641,0;-6.7057,6.1599,0;1.7883,3.7764,0;.3221,2.3928,0;

Duplicates ChEBI187362_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p7.sdf

Formula	C₃₂H₅₆N₂O₃
MW	516.81
InChIKey	KHTHYBVBGJQSIO-KWRSOHMDNA-O
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	93
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.08
logP	5.506
PSA	50.97
MR	160.823
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.45371
PM7_Total_Energy_ev	-5932.96349
PM7_Electronic_Energy_ev	-69665.85719
PM7_Dipole_Debye	5.83108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.052
PM7_LUMO_Energy_ev	-4.945
PM7_COSMO_Area_square_ang	508.37
PM7_COSMO_Volue_cubic_ang	690.12
PM7_Electron_Affinity_ev	4.945
PM7_Ionization_Energy_ev	15.052
PM7_Energy_Gap_ev	10.107
PM7_Global_Hardness_ev	5.0535
PM7_Global_Softness_ev	0.19788265558523796
PM7_Chemical_Potential_ev	-9.9985
PM7_Electronigativity_ev	9.9985
PM7_Back_Donation_Energy_ev	-1.263375
PM7_Electrophilicity_ev	9.891164762046106
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-piperidin-1-ium-1-yl-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)[NH+]5CCCCC5)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]([NH+]1CCCCC1)[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/p+1/fC32H56N2O3/h33H/q+2
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/p+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:34+1/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-7.0675,5.0355,0;;-8.9415,8.59,0;-.8675,.4975,0;.8675,.4975,0;-8.0737,9.087,0;-8.9508,7.59,0;-1.1265,6.3559,0;-1.9961,6.8597,0;-3.737,4.8405,0;-4.6124,5.3485,0;-4.6068,8.3739,0;-.2596,4.852,0;-2.0013,3.8464,0;-.8675,1.5027,0;.8675,1.5027,0;-7.2064,8.5788,0;-8.0835,7.0819,0;-1.1252,5.3559,0;-2.8668,6.3582,0;-2.8669,5.3481,0;-3.7368,6.8626,0;-1.1275,3.3488,0;-5.4822,7.8699,0;-.2566,3.8516,0;-5.4883,6.8571,0;-4.6122,6.3587,0;-1.9954,4.852,0;-7.4075,4.095,0;-4.6147,7.3587,0;-1.1305,4.35,0;-6.8728,6.6312,0;0,2.0104,0;-7.2069,7.5737,0;-7.712,5.8001,0;1.4662,4.1588,0;-6.0831,5.2113,0;.321,-.3833,0;-.321,-.3833,0;-9.4345,8.5068,0;-9.11,9.0608,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-8.3934,9.4715,0;-7.7502,9.4683,0;-9.1253,7.1215,0;-9.4425,7.681,0;-.9552,6.8256,0;-.634,6.2692,0;-2.317,7.2431,0;-1.6742,7.2423,0;-3.4148,4.4582,0;-4.0584,4.4575,0;-4.7841,4.8789,0;-5.1047,5.4358,0;-4.8562,8.8072,0;-4.1734,8.6233,0;-.0879,5.3217,0;.2329,4.7656,0;-2.1714,3.3762,0;-2.4936,3.9342,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.0333,9.0479,0;-6.7142,8.4908,0;-7.7661,6.6955,0;-8.4081,6.7015,0;-1.5585,5.6054,0;-3.3,6.1086,0;-2.4347,5.5994,0;-3.3827,7.2156,0;-1.4474,2.9645,0;-5.6518,8.3403,0;-.0852,3.3819,0;-5.9805,6.9449,0;-7.8777,4.265,0;-6.9372,3.925,0;-7.5774,3.6248,0;-5.1147,7.3574,0;-4.1147,7.3599,0;-4.616,7.8587,0;-.8796,4.7825,0;-1.3815,3.9176,0;-.6981,4.099,0;-6.4015,6.7982,0;-7.344,6.4641,0;-6.7057,6.1599,0;1.7883,3.7764,0;.3221,2.3928,0;
Duplicates	ChEBI187362_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187362_p7.sdf