CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31552 (9546)

Formula C₂₅H₃₇NO₃

MW 399.57

InChIKey VAPSMQAHNAZRKC-SKKVRFOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 5.4919

PSA 66.4

MR 117.176

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.33054

PM7_Total_Energy_ev -4644.29748

PM7_Electronic_Energy_ev -44226.72427

PM7_Dipole_Debye 3.82321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 409.94

PM7_COSMO_Volue_cubic_ang 520.41

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 2.7604867511520736

OPENEYE_Name (8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-(~{tert}-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3-carboxylic acid

SMILES C1=C(CCC2(C1=CCC3C2CCC4(C3CCC4C(=O)NC(C)(C)C)C)C)C(=O)O

Canonical_SMILES OC(=O)C1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1C(=O)NC(C)(C)C)C

InChI 1/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1

AuxInfo 1/1/N:22,23,24,20,21,2,7,11,10,8,12,9,13,1,4,3,15,17,16,14,6,5,25,18,19,26,28,27,29/E:(1,2,3)(28,29)/F:22,23,24,20,21,2,7,11,10,8,12,9,13,1,4,3,15,17,16,14,6,5,25,18,19,26,28,29,27/E:(1,2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s4;;s2;s4;s8;;s10;;s12;s6s10;s7;s12s15;s11s15;s3s9s16;s13s14s17;s18;s19;;;;s22s23s24;s6s25;d5;d6;s5;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s29;/rC:.8679,-.4977,0;2.6037,-.4989,0;1.7371,0,0;;-.8653,-.5013,0;4.0908,4.366,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.1418,6.8357,0;3.0217,5.4266,0;4.5509,6.7155,0;3.7863,6.071,0;4.4308,5.3064,0;-1.732,-.0025,0;3.1064,4.1901,0;-.8638,-1.5013,0;.8677,-.9977,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;3.3439,5.0442,0;2.6994,5.8089,0;2.6394,5.1043,0;4.8731,6.3332,0;4.2287,7.0978,0;4.9332,7.0378,0;4.923,5.3943,0;-1.2965,-1.7519,0;

Duplicates ChEBI31552

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31552.sdf

Formula	C₂₅H₃₇NO₃
MW	399.57
InChIKey	VAPSMQAHNAZRKC-SKKVRFOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	5.4919
PSA	66.4
MR	117.176
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.33054
PM7_Total_Energy_ev	-4644.29748
PM7_Electronic_Energy_ev	-44226.72427
PM7_Dipole_Debye	3.82321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	409.94
PM7_COSMO_Volue_cubic_ang	520.41
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	2.7604867511520736
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-(~{tert}-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILES	C1=C(CCC2(C1=CCC3C2CCC4(C3CCC4C(=O)NC(C)(C)C)C)C)C(=O)O
Canonical_SMILES	OC(=O)C1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1C(=O)NC(C)(C)C)C
InChI	1/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1
AuxInfo	1/1/N:22,23,24,20,21,2,7,11,10,8,12,9,13,1,4,3,15,17,16,14,6,5,25,18,19,26,28,27,29/E:(1,2,3)(28,29)/F:22,23,24,20,21,2,7,11,10,8,12,9,13,1,4,3,15,17,16,14,6,5,25,18,19,26,28,29,27/E:(1,2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s4;;s2;s4;s8;;s10;;s12;s6s10;s7;s12s15;s11s15;s3s9s16;s13s14s17;s18;s19;;;;s22s23s24;s6s25;d5;d6;s5;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s29;/rC:.8679,-.4977,0;2.6037,-.4989,0;1.7371,0,0;;-.8653,-.5013,0;4.0908,4.366,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.1418,6.8357,0;3.0217,5.4266,0;4.5509,6.7155,0;3.7863,6.071,0;4.4308,5.3064,0;-1.732,-.0025,0;3.1064,4.1901,0;-.8638,-1.5013,0;.8677,-.9977,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;3.3439,5.0442,0;2.6994,5.8089,0;2.6394,5.1043,0;4.8731,6.3332,0;4.2287,7.0978,0;4.9332,7.0378,0;4.923,5.3943,0;-1.2965,-1.7519,0;
Duplicates	ChEBI31552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31552.sdf